REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hkh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYITVGNENS TPIELYYEDQ GSGQPVVLIH GYPLDGHSWE RQTRELLAQG DATA SEQUENCE YRVITYDRRG FGGSSKVNTG YDYDTFAADL HTVLETLDLR DVVLVGFSMG DATA SEQUENCE TGELARYVAR YGHERVAKLA FLASLEPFLV QRDDNPEGVP QEVFDGIEAA DATA SEQUENCE AKGDRFAWFT DFYKNFYNLD ENLGSRISEQ AVTGSWNVAI GSAPVAAYAV DATA SEQUENCE VPAWIEDFRS DVEAVRAAGK PTLILHGTKD NILPIDATAR RFHQAVPEAD DATA SEQUENCE YVEVEGAPHG LLWTHADEVN AALKTFLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.515 174.900 -0.642 0.000 0.946 1 G CA 0.000 44.661 45.100 -0.732 0.000 0.502 2 Y N -0.851 119.565 120.300 0.193 0.000 2.492 2 Y HA 0.715 5.265 4.550 -0.000 0.000 0.346 2 Y C 0.122 176.169 175.900 0.244 0.000 0.997 2 Y CA -0.807 57.455 58.100 0.269 0.000 1.025 2 Y CB 2.691 41.257 38.460 0.175 0.000 1.263 2 Y HN 0.445 nan 8.280 nan 0.000 0.454 3 I N 2.084 122.822 120.570 0.281 0.000 2.436 3 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 3 I C -0.572 175.582 176.117 0.062 0.000 1.010 3 I CA -0.574 60.754 61.300 0.047 0.000 1.098 3 I CB 2.073 39.940 38.000 -0.222 0.000 1.266 3 I HN 0.587 nan 8.210 nan 0.000 0.434 4 T N 5.654 120.231 114.554 0.038 0.000 2.814 4 T HA 0.173 4.523 4.350 -0.000 0.000 0.297 4 T C 0.922 175.619 174.700 -0.005 0.000 0.956 4 T CA -0.338 61.778 62.100 0.026 0.000 1.123 4 T CB 1.072 69.952 68.868 0.019 0.000 0.902 4 T HN 0.559 nan 8.240 nan 0.000 0.528 5 V N 0.321 120.239 119.914 0.006 0.000 3.432 5 V HA 0.734 4.854 4.120 -0.000 0.000 0.298 5 V C 0.667 176.767 176.094 0.011 0.000 1.464 5 V CA 0.545 62.844 62.300 -0.002 0.000 1.046 5 V CB -0.259 31.564 31.823 0.001 0.000 0.887 5 V HN 1.042 nan 8.190 nan 0.000 0.441 6 G N 0.027 108.833 108.800 0.011 0.000 2.336 6 G HA2 0.299 4.259 3.960 -0.000 0.000 0.286 6 G HA3 0.299 4.259 3.960 -0.000 0.000 0.286 6 G C -2.205 172.698 174.900 0.004 0.000 1.269 6 G CA -0.505 44.599 45.100 0.008 0.000 0.873 6 G HN 0.208 nan 8.290 nan 0.000 0.494 7 N N 0.213 118.913 118.700 -0.001 0.000 2.242 7 N HA 0.441 5.181 4.740 -0.000 0.000 0.292 7 N C -1.570 173.935 175.510 -0.008 0.000 1.125 7 N CA -0.550 52.497 53.050 -0.004 0.000 0.783 7 N CB 2.986 41.472 38.487 -0.003 0.000 1.558 7 N HN 0.649 nan 8.380 nan 0.000 0.472 8 E N 2.225 122.420 120.200 -0.008 0.000 2.186 8 E HA 0.222 4.572 4.350 -0.000 0.000 0.255 8 E C -0.311 176.286 176.600 -0.006 0.000 0.881 8 E CA -0.291 56.103 56.400 -0.010 0.000 0.752 8 E CB 0.244 29.938 29.700 -0.010 0.000 1.176 8 E HN 0.465 nan 8.360 nan 0.000 0.421 9 N N 1.601 120.298 118.700 -0.005 0.000 1.188 9 N HA -0.340 4.400 4.740 -0.000 0.000 0.128 9 N C 0.861 176.369 175.510 -0.003 0.000 0.759 9 N CA 2.222 55.270 53.050 -0.003 0.000 0.905 9 N CB -1.449 37.037 38.487 -0.001 0.000 1.156 9 N HN 0.589 nan 8.380 nan 0.000 0.553 10 S N -0.732 114.966 115.700 -0.003 0.000 2.607 10 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 10 S C 0.621 175.217 174.600 -0.005 0.000 0.969 10 S CA 0.949 59.147 58.200 -0.003 0.000 0.927 10 S CB -0.757 62.442 63.200 -0.002 0.000 0.772 10 S HN 0.833 nan 8.310 nan 0.000 0.533 11 T N 0.673 115.224 114.554 -0.006 0.000 2.823 11 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 11 T C -3.243 171.451 174.700 -0.009 0.000 0.998 11 T CA -2.510 59.584 62.100 -0.010 0.000 0.994 11 T CB 1.771 70.633 68.868 -0.010 0.000 0.960 11 T HN -0.041 nan 8.240 nan 0.000 0.448 12 P HA 0.331 nan 4.420 nan 0.000 0.275 12 P C -0.486 176.812 177.300 -0.004 0.000 1.227 12 P CA -0.530 62.565 63.100 -0.009 0.000 0.781 12 P CB 0.675 32.367 31.700 -0.014 0.000 0.906 13 I N 2.838 123.414 120.570 0.008 0.000 2.301 13 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 13 I C 0.827 176.974 176.117 0.051 0.000 1.046 13 I CA -0.026 61.290 61.300 0.026 0.000 1.282 13 I CB 0.277 38.291 38.000 0.022 0.000 1.409 13 I HN 0.189 nan 8.210 nan 0.000 0.484 14 E N 7.332 127.577 120.200 0.075 0.000 2.187 14 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 14 E C -1.081 175.686 176.600 0.278 0.000 0.896 14 E CA -0.767 55.718 56.400 0.141 0.000 0.766 14 E CB 2.614 32.332 29.700 0.029 0.000 1.142 14 E HN 0.475 nan 8.360 nan 0.000 0.408 15 L N 3.380 124.788 121.223 0.309 0.000 2.282 15 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 15 L C -0.342 176.809 176.870 0.467 0.000 1.033 15 L CA -1.018 54.043 54.840 0.369 0.000 0.807 15 L CB 0.340 42.543 42.059 0.241 0.000 1.209 15 L HN 0.564 nan 8.230 nan 0.000 0.423 16 Y N 5.085 125.591 120.300 0.343 0.000 2.425 16 Y HA 0.285 4.835 4.550 -0.000 0.000 0.331 16 Y C -0.514 175.508 175.900 0.203 0.000 1.157 16 Y CA -0.234 57.897 58.100 0.052 0.000 1.372 16 Y CB 0.372 38.830 38.460 -0.004 0.000 1.253 16 Y HN 0.430 nan 8.280 nan 0.000 0.536 17 Y N 1.916 121.662 120.300 -0.924 0.000 2.625 17 Y HA 0.699 5.249 4.550 -0.000 0.000 0.338 17 Y C -1.795 173.678 175.900 -0.712 0.000 1.123 17 Y CA -1.616 56.145 58.100 -0.565 0.000 1.046 17 Y CB 1.210 39.560 38.460 -0.183 0.000 1.299 17 Y HN 0.596 nan 8.280 nan 0.000 0.464 18 E N 1.038 120.996 120.200 -0.402 0.000 2.288 18 E HA 0.369 4.719 4.350 -0.000 0.000 0.268 18 E C -1.958 174.574 176.600 -0.113 0.000 0.885 18 E CA -1.046 55.144 56.400 -0.351 0.000 0.767 18 E CB 2.465 32.102 29.700 -0.105 0.000 1.220 18 E HN 0.603 nan 8.360 nan 0.000 0.427 19 D N 2.316 122.640 120.400 -0.127 0.000 2.386 19 D HA 0.167 4.807 4.640 -0.000 0.000 0.247 19 D C -1.400 174.892 176.300 -0.013 0.000 1.336 19 D CA -0.261 53.741 54.000 0.003 0.000 0.976 19 D CB 0.801 41.646 40.800 0.075 0.000 1.257 19 D HN 0.326 nan 8.370 nan 0.000 0.570 20 Q N 1.552 121.357 119.800 0.009 0.000 2.423 20 Q HA 0.718 5.058 4.340 -0.000 0.000 0.278 20 Q C 0.295 176.306 176.000 0.018 0.000 1.097 20 Q CA -0.934 54.873 55.803 0.008 0.000 0.809 20 Q CB 2.422 31.168 28.738 0.014 0.000 1.391 20 Q HN 0.650 nan 8.270 nan 0.000 0.428 21 G N 0.941 109.748 108.800 0.013 0.000 2.693 21 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.226 21 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.226 21 G C -0.818 174.087 174.900 0.009 0.000 1.354 21 G CA -0.347 44.761 45.100 0.013 0.000 0.873 21 G HN 0.628 nan 8.290 nan 0.000 0.562 22 S N -0.726 114.975 115.700 0.001 0.000 2.564 22 S HA 1.030 5.500 4.470 -0.000 0.000 0.274 22 S C 0.505 175.090 174.600 -0.024 0.000 1.124 22 S CA 0.631 58.826 58.200 -0.008 0.000 0.869 22 S CB 1.621 64.811 63.200 -0.018 0.000 1.105 22 S HN 2.815 nan 8.310 nan 0.000 0.472 23 G N 1.047 109.832 108.800 -0.025 0.000 2.298 23 G HA2 0.073 4.033 3.960 -0.000 0.000 0.309 23 G HA3 0.073 4.033 3.960 -0.000 0.000 0.309 23 G C -1.197 173.705 174.900 0.002 0.000 1.279 23 G CA -0.880 44.188 45.100 -0.053 0.000 1.042 23 G HN 0.810 nan 8.290 nan 0.000 0.480 24 Q N 1.116 120.928 119.800 0.020 0.000 2.330 24 Q HA 0.404 4.744 4.340 -0.000 0.000 0.279 24 Q C -1.974 174.119 176.000 0.155 0.000 1.024 24 Q CA -0.958 54.907 55.803 0.102 0.000 0.900 24 Q CB 0.756 29.598 28.738 0.173 0.000 1.221 24 Q HN 0.357 nan 8.270 nan 0.000 0.396 25 P HA 0.086 nan 4.420 nan 0.000 0.280 25 P C -1.276 176.033 177.300 0.016 0.000 1.244 25 P CA -0.134 62.994 63.100 0.047 0.000 0.784 25 P CB 1.029 32.737 31.700 0.013 0.000 0.913 26 V N 4.090 123.990 119.914 -0.023 0.000 2.525 26 V HA 0.267 4.387 4.120 -0.000 0.000 0.299 26 V C -0.011 176.008 176.094 -0.125 0.000 1.034 26 V CA -0.750 61.483 62.300 -0.111 0.000 0.863 26 V CB 2.332 34.035 31.823 -0.200 0.000 0.999 26 V HN 0.226 nan 8.190 nan 0.000 0.423 27 V N 6.433 126.264 119.914 -0.139 0.000 2.370 27 V HA 0.496 4.616 4.120 -0.000 0.000 0.283 27 V C -0.231 175.715 176.094 -0.247 0.000 1.023 27 V CA -0.424 61.799 62.300 -0.127 0.000 0.857 27 V CB 1.585 33.377 31.823 -0.052 0.000 0.985 27 V HN 0.648 nan 8.190 nan 0.000 0.443 28 L N 6.409 127.394 121.223 -0.396 0.000 2.296 28 L HA 0.634 4.974 4.340 -0.000 0.000 0.286 28 L C -0.578 176.055 176.870 -0.394 0.000 1.023 28 L CA -0.409 53.937 54.840 -0.824 0.000 0.812 28 L CB 1.593 42.584 42.059 -1.781 0.000 1.223 28 L HN 0.466 nan 8.230 nan 0.000 0.421 29 I N 2.513 123.065 120.570 -0.030 0.000 2.390 29 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 29 I C 0.091 176.474 176.117 0.443 0.000 1.016 29 I CA -0.764 60.581 61.300 0.076 0.000 1.151 29 I CB 1.105 39.075 38.000 -0.051 0.000 1.293 29 I HN 0.687 nan 8.210 nan 0.000 0.458 30 H N 4.206 123.545 119.070 0.447 0.000 2.660 30 H HA 0.624 5.180 4.556 -0.000 0.000 0.374 30 H C 0.409 175.839 175.328 0.171 0.000 1.291 30 H CA -0.403 55.824 56.048 0.298 0.000 1.437 30 H CB 0.542 30.373 29.762 0.114 0.000 1.509 30 H HN 0.556 nan 8.280 nan 0.000 0.614 31 G N -0.873 108.147 108.800 0.368 0.000 2.511 31 G HA2 0.269 4.229 3.960 -0.000 0.000 0.316 31 G HA3 0.269 4.229 3.960 -0.000 0.000 0.316 31 G C -1.425 173.659 174.900 0.308 0.000 1.210 31 G CA -0.988 44.297 45.100 0.309 0.000 0.969 31 G HN 0.771 nan 8.290 nan 0.000 0.492 32 Y N 1.188 121.539 120.300 0.086 0.000 2.411 32 Y HA 0.435 4.985 4.550 -0.000 0.000 0.333 32 Y C -1.734 174.290 175.900 0.207 0.000 1.186 32 Y CA -1.647 56.461 58.100 0.013 0.000 1.381 32 Y CB 1.928 40.465 38.460 0.128 0.000 1.273 32 Y HN 0.261 nan 8.280 nan 0.000 0.546 33 P HA 0.238 nan 4.420 nan 0.000 0.253 33 P C -0.852 176.327 177.300 -0.201 0.000 1.872 33 P CA 0.177 62.918 63.100 -0.599 0.000 1.148 33 P CB 0.230 31.283 31.700 -1.079 0.000 1.753 34 L N 0.166 121.338 121.223 -0.085 0.000 2.994 34 L HA 0.573 4.912 4.340 -0.000 0.000 0.198 34 L C 0.804 177.448 176.870 -0.378 0.000 1.530 34 L CA -0.476 54.285 54.840 -0.132 0.000 1.565 34 L CB 0.291 42.311 42.059 -0.064 0.000 2.470 34 L HN 0.068 nan 8.230 nan 0.000 0.564 35 D N -2.269 117.826 120.400 -0.509 0.000 2.812 35 D HA 0.179 4.819 4.640 -0.000 0.000 0.318 35 D C 0.595 176.650 176.300 -0.408 0.000 1.234 35 D CA -0.049 53.486 54.000 -0.776 0.000 0.989 35 D CB 0.582 41.161 40.800 -0.370 0.000 1.442 35 D HN 0.414 nan 8.370 nan 0.000 0.537 36 G N -1.306 107.392 108.800 -0.170 0.000 2.470 36 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 36 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 36 G C 0.992 176.062 174.900 0.284 0.000 1.121 36 G CA 0.859 46.070 45.100 0.185 0.000 0.766 36 G HN 0.657 nan 8.290 nan 0.000 0.553 37 H N 0.408 119.554 119.070 0.126 0.000 2.546 37 H HA -0.022 4.534 4.556 -0.000 0.000 0.277 37 H C 2.746 178.128 175.328 0.091 0.000 1.004 37 H CA 0.607 56.722 56.048 0.112 0.000 1.231 37 H CB 0.340 30.132 29.762 0.049 0.000 1.382 37 H HN 0.533 nan 8.280 nan 0.000 0.580 38 S N -0.040 115.725 115.700 0.109 0.000 2.469 38 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 38 S C 1.283 175.861 174.600 -0.037 0.000 0.998 38 S CA 0.555 58.736 58.200 -0.033 0.000 0.957 38 S CB -0.439 62.651 63.200 -0.183 0.000 0.764 38 S HN 0.496 nan 8.310 nan 0.000 0.514 39 W N 2.971 124.330 121.300 0.099 0.000 3.180 39 W HA 0.206 4.866 4.660 -0.000 0.000 0.254 39 W C 2.067 178.640 176.519 0.091 0.000 1.318 39 W CA -0.005 57.384 57.345 0.073 0.000 1.608 39 W CB -0.165 29.334 29.460 0.065 0.000 1.124 39 W HN 0.607 nan 8.180 nan 0.000 0.694 40 E N 0.772 121.162 120.200 0.317 0.000 2.130 40 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 40 E C 1.735 178.427 176.600 0.153 0.000 0.998 40 E CA 1.278 57.816 56.400 0.230 0.000 0.806 40 E CB -0.546 29.280 29.700 0.209 0.000 0.738 40 E HN 0.344 nan 8.360 nan 0.000 0.459 41 R N 0.117 120.689 120.500 0.120 0.000 2.189 41 R HA -0.055 4.285 4.340 -0.000 0.000 0.218 41 R C 2.054 178.380 176.300 0.044 0.000 1.074 41 R CA 1.372 57.468 56.100 -0.006 0.000 0.991 41 R CB -0.015 30.184 30.300 -0.167 0.000 0.883 41 R HN 0.218 nan 8.270 nan 0.000 0.457 42 Q N -0.749 119.135 119.800 0.141 0.000 2.134 42 Q HA 0.041 4.381 4.340 -0.000 0.000 0.195 42 Q C 2.000 178.064 176.000 0.107 0.000 0.958 42 Q CA 1.356 57.249 55.803 0.150 0.000 0.840 42 Q CB -0.176 28.740 28.738 0.297 0.000 0.918 42 Q HN 0.109 nan 8.270 nan 0.000 0.467 43 T N 1.783 116.421 114.554 0.139 0.000 2.665 43 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 43 T C 1.668 176.407 174.700 0.065 0.000 1.035 43 T CA 1.950 64.102 62.100 0.085 0.000 1.151 43 T CB -0.294 68.650 68.868 0.126 0.000 0.862 43 T HN 0.440 nan 8.240 nan 0.000 0.438 44 R N 1.117 121.655 120.500 0.063 0.000 2.115 44 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 44 R C 1.905 178.228 176.300 0.038 0.000 1.111 44 R CA 1.195 57.320 56.100 0.041 0.000 0.976 44 R CB -0.284 30.031 30.300 0.025 0.000 0.870 44 R HN 0.293 nan 8.270 nan 0.000 0.445 45 E N 1.538 121.762 120.200 0.040 0.000 2.072 45 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 45 E C 2.273 178.918 176.600 0.076 0.000 0.982 45 E CA 0.839 57.265 56.400 0.043 0.000 0.803 45 E CB -0.180 29.540 29.700 0.034 0.000 0.755 45 E HN 0.399 nan 8.360 nan 0.000 0.453 46 L N 0.490 121.759 121.223 0.078 0.000 2.093 46 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 46 L C 2.596 179.585 176.870 0.197 0.000 1.085 46 L CA 0.717 55.640 54.840 0.138 0.000 0.755 46 L CB -0.474 41.595 42.059 0.017 0.000 0.904 46 L HN 0.088 nan 8.230 nan 0.000 0.435 47 L N -0.167 121.120 121.223 0.107 0.000 2.046 47 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 47 L C 2.865 179.768 176.870 0.056 0.000 1.077 47 L CA 1.250 56.137 54.840 0.079 0.000 0.747 47 L CB -0.682 41.407 42.059 0.049 0.000 0.896 47 L HN 0.243 nan 8.230 nan 0.000 0.432 48 A N -0.759 122.090 122.820 0.050 0.000 2.019 48 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 48 A C 2.105 179.702 177.584 0.022 0.000 1.164 48 A CA 1.319 53.372 52.037 0.027 0.000 0.644 48 A CB -0.373 18.640 19.000 0.022 0.000 0.805 48 A HN 0.510 nan 8.150 nan 0.000 0.449 49 Q N -1.584 118.253 119.800 0.062 0.000 2.444 49 Q HA 0.252 4.592 4.340 -0.000 0.000 0.206 49 Q C 0.894 176.812 176.000 -0.138 0.000 0.948 49 Q CA 0.358 56.184 55.803 0.037 0.000 0.946 49 Q CB 0.096 28.961 28.738 0.213 0.000 1.027 49 Q HN 0.868 nan 8.270 nan 0.000 0.513 50 G N 0.221 108.949 108.800 -0.120 0.000 2.165 50 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 50 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 50 G C -0.646 174.029 174.900 -0.375 0.000 1.035 50 G CA -0.404 44.562 45.100 -0.223 0.000 0.744 50 G HN 0.238 nan 8.290 nan 0.000 0.501 51 Y N -0.732 119.556 120.300 -0.020 0.000 2.419 51 Y HA 0.661 5.211 4.550 -0.000 0.000 0.328 51 Y C 0.934 176.821 175.900 -0.023 0.000 1.162 51 Y CA -1.097 56.988 58.100 -0.025 0.000 1.174 51 Y CB 1.040 39.481 38.460 -0.031 0.000 1.228 51 Y HN 0.189 nan 8.280 nan 0.000 0.473 52 R N 1.815 122.403 120.500 0.146 0.000 2.216 52 R HA 0.532 4.872 4.340 -0.000 0.000 0.332 52 R C -1.843 174.498 176.300 0.069 0.000 1.056 52 R CA -0.275 55.872 56.100 0.078 0.000 0.901 52 R CB 0.219 30.549 30.300 0.050 0.000 1.039 52 R HN 0.555 nan 8.270 nan 0.000 0.456 53 V N 7.318 127.259 119.914 0.044 0.000 2.370 53 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 53 V C 0.101 176.197 176.094 0.004 0.000 1.023 53 V CA -0.612 61.690 62.300 0.003 0.000 0.857 53 V CB 1.487 33.307 31.823 -0.005 0.000 0.985 53 V HN 0.707 nan 8.190 nan 0.000 0.443 54 I N 4.628 125.192 120.570 -0.010 0.000 2.433 54 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 54 I C 0.244 176.373 176.117 0.019 0.000 1.001 54 I CA -0.151 61.175 61.300 0.044 0.000 1.119 54 I CB 2.410 40.451 38.000 0.068 0.000 1.289 54 I HN 0.760 nan 8.210 nan 0.000 0.438 55 T N 2.548 117.149 114.554 0.078 0.000 2.907 55 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 55 T C -0.883 173.961 174.700 0.240 0.000 1.043 55 T CA -0.669 61.485 62.100 0.091 0.000 1.003 55 T CB 1.865 70.794 68.868 0.102 0.000 1.084 55 T HN 0.508 nan 8.240 nan 0.000 0.483 56 Y N -1.047 119.346 120.300 0.155 0.000 2.609 56 Y HA 0.792 5.342 4.550 -0.000 0.000 0.342 56 Y C -1.532 174.556 175.900 0.314 0.000 1.058 56 Y CA -1.428 56.785 58.100 0.189 0.000 1.055 56 Y CB 0.991 39.528 38.460 0.129 0.000 1.292 56 Y HN 0.461 nan 8.280 nan 0.000 0.476 57 D N 1.867 122.529 120.400 0.437 0.000 2.232 57 D HA 0.266 4.905 4.640 -0.000 0.000 0.242 57 D C -0.491 176.129 176.300 0.532 0.000 1.093 57 D CA -0.547 53.709 54.000 0.427 0.000 0.845 57 D CB 1.572 42.586 40.800 0.356 0.000 1.124 57 D HN 0.639 nan 8.370 nan 0.000 0.467 58 R N 1.809 122.627 120.500 0.529 0.000 2.698 58 R HA 0.027 4.367 4.340 -0.000 0.000 0.266 58 R C 0.411 177.024 176.300 0.523 0.000 1.026 58 R CA -0.514 55.805 56.100 0.365 0.000 1.102 58 R CB 0.614 30.902 30.300 -0.021 0.000 0.978 58 R HN 0.495 nan 8.270 nan 0.000 0.436 59 R N 2.481 123.245 120.500 0.440 0.000 2.566 59 R HA 0.040 4.380 4.340 -0.000 0.000 0.273 59 R C 0.708 177.281 176.300 0.456 0.000 0.981 59 R CA 0.557 56.873 56.100 0.359 0.000 1.091 59 R CB 0.064 30.492 30.300 0.212 0.000 0.924 59 R HN 0.883 nan 8.270 nan 0.000 0.411 60 G N 1.348 110.308 108.800 0.266 0.000 2.225 60 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 60 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 60 G C -0.258 174.427 174.900 -0.357 0.000 0.988 60 G CA 0.228 45.362 45.100 0.057 0.000 0.625 60 G HN 0.554 nan 8.290 nan 0.000 0.527 61 F N 0.076 120.148 119.950 0.203 0.000 2.579 61 F HA 0.627 5.154 4.527 -0.000 0.000 0.324 61 F C 1.400 177.232 175.800 0.053 0.000 1.058 61 F CA 0.357 58.425 58.000 0.114 0.000 0.944 61 F CB 1.497 40.614 39.000 0.196 0.000 1.245 61 F HN 0.808 nan 8.300 nan 0.000 0.477 62 G N 1.312 110.179 108.800 0.112 0.000 2.622 62 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.307 62 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.307 62 G C 1.116 176.003 174.900 -0.021 0.000 1.226 62 G CA 0.177 45.267 45.100 -0.017 0.000 0.997 62 G HN 1.397 nan 8.290 nan 0.000 0.551 63 G N 0.046 108.820 108.800 -0.044 0.000 3.088 63 G HA2 0.447 4.407 3.960 -0.000 0.000 0.212 63 G HA3 0.447 4.407 3.960 -0.000 0.000 0.212 63 G C 0.758 175.814 174.900 0.260 0.000 1.173 63 G CA 1.411 46.497 45.100 -0.024 0.000 0.779 63 G HN 0.881 nan 8.290 nan 0.000 0.540 64 S N 0.060 115.926 115.700 0.277 0.000 2.652 64 S HA 0.438 4.908 4.470 -0.000 0.000 0.270 64 S C 0.647 175.368 174.600 0.201 0.000 1.243 64 S CA -0.495 57.898 58.200 0.323 0.000 0.999 64 S CB 1.281 64.696 63.200 0.358 0.000 0.973 64 S HN 0.217 nan 8.310 nan 0.000 0.544 65 S N 2.235 118.037 115.700 0.169 0.000 2.558 65 S HA 0.010 4.480 4.470 -0.000 0.000 0.293 65 S C 0.254 174.902 174.600 0.080 0.000 1.292 65 S CA 0.008 58.263 58.200 0.091 0.000 1.063 65 S CB 0.046 63.284 63.200 0.063 0.000 0.831 65 S HN 0.356 nan 8.310 nan 0.000 0.499 66 K N 3.358 123.787 120.400 0.048 0.000 2.518 66 K HA 0.176 4.496 4.320 -0.000 0.000 0.244 66 K C 0.249 176.882 176.600 0.054 0.000 1.232 66 K CA -0.246 56.063 56.287 0.036 0.000 1.189 66 K CB -0.825 31.677 32.500 0.004 0.000 1.737 66 K HN 0.524 nan 8.250 nan 0.000 0.333 67 V N -1.355 118.605 119.914 0.076 0.000 3.264 67 V HA 0.205 4.325 4.120 -0.000 0.000 0.304 67 V C 1.122 177.304 176.094 0.147 0.000 1.086 67 V CA -0.442 61.889 62.300 0.052 0.000 1.090 67 V CB 0.951 32.749 31.823 -0.043 0.000 1.112 67 V HN 0.406 nan 8.190 nan 0.000 0.472 68 N N -0.221 118.540 118.700 0.101 0.000 2.322 68 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 68 N C 0.547 176.155 175.510 0.164 0.000 1.088 68 N CA 0.697 53.841 53.050 0.156 0.000 0.885 68 N CB 0.391 38.919 38.487 0.068 0.000 1.013 68 N HN 0.990 nan 8.380 nan 0.000 0.472 69 T N -1.920 112.634 114.554 0.001 0.000 2.918 69 T HA 0.516 4.866 4.350 -0.000 0.000 0.286 69 T C 0.426 174.967 174.700 -0.265 0.000 1.026 69 T CA 0.083 62.142 62.100 -0.068 0.000 1.031 69 T CB 0.963 69.797 68.868 -0.055 0.000 1.046 69 T HN 0.322 nan 8.240 nan 0.000 0.479 70 G N 2.132 110.792 108.800 -0.233 0.000 2.132 70 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 70 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 70 G C -0.150 174.408 174.900 -0.569 0.000 1.000 70 G CA 0.015 44.910 45.100 -0.342 0.000 0.693 70 G HN 0.740 nan 8.290 nan 0.000 0.515 71 Y N 1.988 122.135 120.300 -0.256 0.000 2.623 71 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 71 Y C 0.775 176.358 175.900 -0.529 0.000 1.292 71 Y CA -0.112 57.803 58.100 -0.308 0.000 1.840 71 Y CB -0.120 38.343 38.460 0.006 0.000 1.865 71 Y HN 0.554 nan 8.280 nan 0.000 0.440 72 D N -3.299 116.528 120.400 -0.955 0.000 2.609 72 D HA 0.168 4.808 4.640 -0.000 0.000 0.239 72 D C -0.260 175.568 176.300 -0.786 0.000 1.229 72 D CA -0.809 52.834 54.000 -0.594 0.000 0.808 72 D CB 0.499 41.135 40.800 -0.274 0.000 1.448 72 D HN -0.019 nan 8.370 nan 0.000 0.433 73 Y N 0.248 120.490 120.300 -0.097 0.000 2.439 73 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 73 Y C 1.484 177.461 175.900 0.129 0.000 1.130 73 Y CA 1.003 59.219 58.100 0.194 0.000 1.254 73 Y CB -0.106 38.604 38.460 0.417 0.000 1.000 73 Y HN 0.463 nan 8.280 nan 0.000 0.554 74 D N -0.908 119.557 120.400 0.109 0.000 2.117 74 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 74 D C 2.090 178.442 176.300 0.087 0.000 0.987 74 D CA 1.877 55.932 54.000 0.090 0.000 0.829 74 D CB -0.409 40.395 40.800 0.007 0.000 0.961 74 D HN 0.248 nan 8.370 nan 0.000 0.460 75 T N 0.447 114.960 114.554 -0.069 0.000 2.812 75 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 75 T C 1.682 176.428 174.700 0.077 0.000 1.042 75 T CA 0.549 62.605 62.100 -0.073 0.000 1.140 75 T CB -0.313 68.403 68.868 -0.254 0.000 0.870 75 T HN 0.033 nan 8.240 nan 0.000 0.445 76 F N 1.920 121.923 119.950 0.088 0.000 2.171 76 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 76 F C 2.634 178.591 175.800 0.261 0.000 1.090 76 F CA 0.164 58.243 58.000 0.133 0.000 1.293 76 F CB -1.306 37.703 39.000 0.016 0.000 1.013 76 F HN 0.155 nan 8.300 nan 0.000 0.486 77 A N -0.131 123.003 122.820 0.523 0.000 1.929 77 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 77 A C 2.448 180.326 177.584 0.490 0.000 1.176 77 A CA 1.444 53.814 52.037 0.555 0.000 0.628 77 A CB -1.161 18.196 19.000 0.596 0.000 0.816 77 A HN 0.268 nan 8.150 nan 0.000 0.444 78 A N 0.184 123.243 122.820 0.399 0.000 1.933 78 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 78 A C 1.727 179.407 177.584 0.160 0.000 1.175 78 A CA 1.878 54.083 52.037 0.280 0.000 0.628 78 A CB -0.539 18.607 19.000 0.243 0.000 0.814 78 A HN 0.442 nan 8.150 nan 0.000 0.444 79 D N -0.369 120.130 120.400 0.165 0.000 2.097 79 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 79 D C 1.847 178.108 176.300 -0.065 0.000 0.989 79 D CA 1.369 55.411 54.000 0.070 0.000 0.827 79 D CB -0.464 40.434 40.800 0.164 0.000 0.966 79 D HN 0.357 nan 8.370 nan 0.000 0.456 80 L N 0.546 121.787 121.223 0.030 0.000 2.046 80 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 80 L C 2.208 178.981 176.870 -0.161 0.000 1.077 80 L CA 1.863 56.642 54.840 -0.101 0.000 0.747 80 L CB -0.832 41.272 42.059 0.076 0.000 0.896 80 L HN 0.216 nan 8.230 nan 0.000 0.432 81 H N -1.071 117.916 119.070 -0.139 0.000 2.319 81 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 81 H C 1.743 176.942 175.328 -0.215 0.000 1.097 81 H CA 2.144 58.062 56.048 -0.218 0.000 1.285 81 H CB 0.080 29.394 29.762 -0.747 0.000 1.368 81 H HN 0.406 nan 8.280 nan 0.000 0.495 82 T N 0.633 115.028 114.554 -0.265 0.000 2.788 82 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 82 T C 2.313 176.821 174.700 -0.320 0.000 1.044 82 T CA 1.144 63.068 62.100 -0.294 0.000 1.139 82 T CB -0.347 68.430 68.868 -0.152 0.000 0.867 82 T HN 0.139 nan 8.240 nan 0.000 0.454 83 V N 1.612 121.310 119.914 -0.360 0.000 2.295 83 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 83 V C 2.475 178.355 176.094 -0.357 0.000 1.049 83 V CA 1.567 63.606 62.300 -0.436 0.000 1.024 83 V CB -0.653 30.800 31.823 -0.616 0.000 0.648 83 V HN 0.457 nan 8.190 nan 0.000 0.447 84 L N -0.541 120.490 121.223 -0.321 0.000 2.093 84 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 84 L C 2.723 179.462 176.870 -0.217 0.000 1.085 84 L CA 1.274 55.967 54.840 -0.245 0.000 0.755 84 L CB -0.684 41.240 42.059 -0.225 0.000 0.904 84 L HN 0.335 nan 8.230 nan 0.000 0.435 85 E N -0.199 119.827 120.200 -0.290 0.000 2.072 85 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 85 E C 2.218 178.703 176.600 -0.191 0.000 0.985 85 E CA 1.548 57.795 56.400 -0.254 0.000 0.801 85 E CB -0.427 29.044 29.700 -0.382 0.000 0.750 85 E HN 0.408 nan 8.360 nan 0.000 0.452 86 T N 1.923 116.348 114.554 -0.215 0.000 2.746 86 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 86 T C 1.961 176.572 174.700 -0.148 0.000 1.039 86 T CA 0.855 62.851 62.100 -0.173 0.000 1.142 86 T CB -0.123 68.623 68.868 -0.203 0.000 0.866 86 T HN 0.092 nan 8.240 nan 0.000 0.444 87 L N 0.741 121.857 121.223 -0.178 0.000 2.558 87 L HA 0.136 4.476 4.340 -0.000 0.000 0.225 87 L C 0.732 177.550 176.870 -0.086 0.000 1.128 87 L CA 0.073 54.835 54.840 -0.129 0.000 0.868 87 L CB -0.383 41.582 42.059 -0.157 0.000 1.006 87 L HN 0.210 nan 8.230 nan 0.000 0.454 88 D N 1.376 121.720 120.400 -0.094 0.000 2.697 88 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 88 D C -0.166 176.106 176.300 -0.047 0.000 1.167 88 D CA 0.537 54.499 54.000 -0.064 0.000 0.656 88 D CB -0.940 39.833 40.800 -0.044 0.000 1.025 88 D HN 0.161 nan 8.370 nan 0.000 0.419 89 L N 0.875 122.062 121.223 -0.059 0.000 2.380 89 L HA 0.364 4.704 4.340 -0.000 0.000 0.273 89 L C 1.330 178.190 176.870 -0.016 0.000 1.138 89 L CA -0.126 54.690 54.840 -0.039 0.000 0.832 89 L CB 0.803 42.829 42.059 -0.056 0.000 1.124 89 L HN -0.024 nan 8.230 nan 0.000 0.454 90 R N 1.988 122.487 120.500 -0.002 0.000 2.807 90 R HA 0.257 4.597 4.340 -0.000 0.000 0.276 90 R C -0.752 175.559 176.300 0.019 0.000 0.979 90 R CA -0.919 55.189 56.100 0.013 0.000 0.928 90 R CB 1.626 31.933 30.300 0.012 0.000 1.191 90 R HN 0.630 nan 8.270 nan 0.000 0.471 91 D N 0.354 120.773 120.400 0.032 0.000 2.708 91 D HA -0.131 4.509 4.640 -0.000 0.000 0.236 91 D C -0.294 176.023 176.300 0.027 0.000 1.146 91 D CA 0.763 54.783 54.000 0.034 0.000 0.662 91 D CB -1.192 39.625 40.800 0.028 0.000 1.059 91 D HN 0.125 nan 8.370 nan 0.000 0.428 92 V N 0.346 120.274 119.914 0.023 0.000 2.649 92 V HA 0.212 4.332 4.120 -0.000 0.000 0.292 92 V C 1.053 177.142 176.094 -0.007 0.000 1.055 92 V CA -0.706 61.594 62.300 0.000 0.000 1.023 92 V CB 2.018 33.828 31.823 -0.021 0.000 0.992 92 V HN -0.012 nan 8.190 nan 0.000 0.480 93 V N 6.495 126.386 119.914 -0.037 0.000 2.385 93 V HA 0.326 4.446 4.120 -0.000 0.000 0.269 93 V C 0.064 176.112 176.094 -0.077 0.000 1.043 93 V CA -0.297 61.969 62.300 -0.057 0.000 0.906 93 V CB 1.016 32.768 31.823 -0.118 0.000 0.995 93 V HN 0.575 nan 8.190 nan 0.000 0.467 94 L N 5.888 127.074 121.223 -0.062 0.000 2.289 94 L HA 0.631 4.971 4.340 -0.000 0.000 0.285 94 L C -0.572 176.213 176.870 -0.142 0.000 1.049 94 L CA -0.575 54.201 54.840 -0.107 0.000 0.804 94 L CB 1.701 43.701 42.059 -0.099 0.000 1.195 94 L HN 0.351 nan 8.230 nan 0.000 0.428 95 V N 2.051 121.859 119.914 -0.176 0.000 2.483 95 V HA 0.639 4.759 4.120 -0.000 0.000 0.297 95 V C 0.314 176.367 176.094 -0.068 0.000 1.027 95 V CA -0.522 61.681 62.300 -0.162 0.000 0.855 95 V CB 1.669 33.345 31.823 -0.246 0.000 0.995 95 V HN 0.875 nan 8.190 nan 0.000 0.424 96 G N 2.898 111.708 108.800 0.018 0.000 2.420 96 G HA2 0.710 4.670 3.960 -0.000 0.000 0.331 96 G HA3 0.710 4.670 3.960 -0.000 0.000 0.331 96 G C -1.653 173.473 174.900 0.376 0.000 1.168 96 G CA -0.525 44.684 45.100 0.182 0.000 0.936 96 G HN 0.541 nan 8.290 nan 0.000 0.479 97 F N 2.796 122.910 119.950 0.273 0.000 2.493 97 F HA 0.529 5.056 4.527 -0.000 0.000 0.329 97 F C 0.915 176.717 175.800 0.003 0.000 1.126 97 F CA 0.373 58.408 58.000 0.059 0.000 0.937 97 F CB 1.899 40.759 39.000 -0.233 0.000 1.146 97 F HN 1.192 nan 8.300 nan 0.000 0.442 98 S N 5.299 120.444 115.700 -0.925 0.000 4.138 98 S HA -0.432 4.038 4.470 -0.000 0.000 0.574 98 S C 1.447 175.908 174.600 -0.232 0.000 1.895 98 S CA 1.653 59.440 58.200 -0.688 0.000 4.239 98 S CB -1.349 61.277 63.200 -0.957 0.000 0.264 98 S HN 0.855 nan 8.310 nan 0.000 0.489 99 M N 1.979 121.515 119.600 -0.108 0.000 2.195 99 M HA -0.074 4.406 4.480 -0.000 0.000 0.260 99 M C 2.491 178.861 176.300 0.118 0.000 1.066 99 M CA 2.107 57.460 55.300 0.089 0.000 1.089 99 M CB -1.283 31.375 32.600 0.097 0.000 1.377 99 M HN 0.825 nan 8.290 nan 0.000 0.411 100 G N -0.194 108.622 108.800 0.027 0.000 2.470 100 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 100 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 100 G C 1.464 176.417 174.900 0.089 0.000 1.121 100 G CA 1.408 46.552 45.100 0.073 0.000 0.766 100 G HN 0.577 nan 8.290 nan 0.000 0.553 101 T N -1.573 113.011 114.554 0.050 0.000 2.962 101 T HA 0.082 4.432 4.350 -0.000 0.000 0.270 101 T C 2.365 177.042 174.700 -0.038 0.000 1.088 101 T CA 1.420 63.585 62.100 0.108 0.000 1.127 101 T CB -0.246 68.743 68.868 0.201 0.000 0.883 101 T HN 0.178 nan 8.240 nan 0.000 0.493 102 G N 1.238 109.882 108.800 -0.260 0.000 2.402 102 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 102 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 102 G C 1.474 176.388 174.900 0.023 0.000 1.162 102 G CA 0.610 45.291 45.100 -0.698 0.000 0.777 102 G HN 0.512 nan 8.290 nan 0.000 0.539 103 E N -0.090 120.348 120.200 0.398 0.000 2.085 103 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 103 E C 2.465 179.284 176.600 0.365 0.000 0.994 103 E CA 0.664 57.349 56.400 0.475 0.000 0.801 103 E CB -0.255 29.670 29.700 0.374 0.000 0.743 103 E HN 0.285 nan 8.360 nan 0.000 0.453 104 L N 0.119 121.482 121.223 0.232 0.000 1.989 104 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 104 L C 2.193 179.296 176.870 0.388 0.000 1.071 104 L CA 2.116 57.081 54.840 0.209 0.000 0.749 104 L CB -0.950 41.025 42.059 -0.141 0.000 0.890 104 L HN 0.152 nan 8.230 nan 0.000 0.431 105 A N -1.088 121.978 122.820 0.410 0.000 1.897 105 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 105 A C 2.435 180.207 177.584 0.314 0.000 1.181 105 A CA 1.491 53.745 52.037 0.362 0.000 0.620 105 A CB -0.435 18.675 19.000 0.184 0.000 0.821 105 A HN 0.298 nan 8.150 nan 0.000 0.443 106 R N -1.276 119.434 120.500 0.350 0.000 2.092 106 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 106 R C 1.866 178.365 176.300 0.332 0.000 1.119 106 R CA 1.829 58.135 56.100 0.342 0.000 0.970 106 R CB -1.050 29.518 30.300 0.447 0.000 0.864 106 R HN 0.614 nan 8.270 nan 0.000 0.440 107 Y N -0.192 120.307 120.300 0.332 0.000 2.128 107 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 107 Y C 1.859 177.961 175.900 0.336 0.000 1.154 107 Y CA 2.014 60.355 58.100 0.401 0.000 1.149 107 Y CB -0.390 38.274 38.460 0.340 0.000 0.976 107 Y HN -0.096 nan 8.280 nan 0.000 0.505 108 V N 0.593 120.658 119.914 0.251 0.000 2.343 108 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 108 V C 2.705 178.821 176.094 0.036 0.000 1.051 108 V CA 1.807 64.195 62.300 0.146 0.000 1.036 108 V CB -1.583 30.401 31.823 0.269 0.000 0.654 108 V HN 0.593 nan 8.190 nan 0.000 0.451 109 A N -0.199 122.655 122.820 0.057 0.000 1.908 109 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 109 A C 2.326 179.829 177.584 -0.136 0.000 1.181 109 A CA 1.581 53.614 52.037 -0.008 0.000 0.627 109 A CB -0.350 18.663 19.000 0.022 0.000 0.818 109 A HN 0.427 nan 8.150 nan 0.000 0.445 110 R N -2.423 117.920 120.500 -0.261 0.000 2.189 110 R HA 0.102 4.442 4.340 -0.000 0.000 0.203 110 R C 0.684 176.458 176.300 -0.875 0.000 1.012 110 R CA 1.000 56.740 56.100 -0.600 0.000 1.015 110 R CB -0.310 29.516 30.300 -0.790 0.000 0.938 110 R HN 0.719 nan 8.270 nan 0.000 0.472 111 Y N -1.012 119.080 120.300 -0.347 0.000 2.471 111 Y HA 0.356 4.906 4.550 -0.000 0.000 0.249 111 Y C 1.242 176.952 175.900 -0.316 0.000 1.116 111 Y CA 0.187 58.034 58.100 -0.422 0.000 1.240 111 Y CB 0.720 38.772 38.460 -0.680 0.000 1.251 111 Y HN 0.203 nan 8.280 nan 0.000 0.527 112 G N 1.589 110.310 108.800 -0.132 0.000 2.632 112 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.224 112 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.224 112 G C -0.215 174.744 174.900 0.098 0.000 1.341 112 G CA 0.222 45.321 45.100 -0.003 0.000 0.880 112 G HN 0.737 nan 8.290 nan 0.000 0.566 113 H N -2.394 116.732 119.070 0.094 0.000 2.985 113 H HA 0.578 5.134 4.556 -0.000 0.000 0.246 113 H C 1.237 176.657 175.328 0.152 0.000 1.181 113 H CA 0.831 56.984 56.048 0.176 0.000 0.972 113 H CB 0.440 30.300 29.762 0.163 0.000 2.016 113 H HN 0.526 nan 8.280 nan 0.000 0.672 114 E N 2.271 122.437 120.200 -0.058 0.000 2.130 114 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 114 E C 1.671 178.315 176.600 0.073 0.000 0.998 114 E CA 1.462 57.846 56.400 -0.027 0.000 0.806 114 E CB 0.078 29.762 29.700 -0.026 0.000 0.738 114 E HN 0.594 nan 8.360 nan 0.000 0.459 115 R N -0.668 119.913 120.500 0.135 0.000 2.275 115 R HA 0.132 4.472 4.340 -0.000 0.000 0.199 115 R C -0.160 176.212 176.300 0.119 0.000 0.989 115 R CA 0.153 56.323 56.100 0.116 0.000 1.016 115 R CB 0.561 30.933 30.300 0.120 0.000 0.918 115 R HN -0.015 nan 8.270 nan 0.000 0.473 116 V N 0.829 120.850 119.914 0.179 0.000 2.383 116 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 116 V C 0.839 177.018 176.094 0.141 0.000 1.036 116 V CA -0.153 62.247 62.300 0.167 0.000 0.889 116 V CB 1.362 33.337 31.823 0.253 0.000 0.985 116 V HN 0.184 nan 8.190 nan 0.000 0.459 117 A N 5.186 128.055 122.820 0.081 0.000 1.903 117 A HA 0.246 4.566 4.320 -0.000 0.000 0.213 117 A C 0.882 178.490 177.584 0.040 0.000 1.185 117 A CA 0.878 52.946 52.037 0.052 0.000 0.628 117 A CB 0.210 19.219 19.000 0.014 0.000 0.830 117 A HN 0.716 nan 8.150 nan 0.000 0.446 118 K N -1.413 119.011 120.400 0.041 0.000 2.556 118 K HA 0.678 4.998 4.320 -0.000 0.000 0.274 118 K C -1.931 174.759 176.600 0.150 0.000 0.966 118 K CA -0.503 55.830 56.287 0.077 0.000 0.865 118 K CB 1.993 34.424 32.500 -0.114 0.000 1.444 118 K HN 0.141 nan 8.250 nan 0.000 0.433 119 L N 1.338 122.721 121.223 0.268 0.000 2.381 119 L HA 0.689 5.029 4.340 -0.000 0.000 0.274 119 L C -0.985 175.919 176.870 0.057 0.000 0.988 119 L CA -0.854 54.036 54.840 0.084 0.000 0.824 119 L CB 2.083 44.207 42.059 0.108 0.000 1.263 119 L HN 0.742 nan 8.230 nan 0.000 0.410 120 A N 3.218 125.945 122.820 -0.155 0.000 2.319 120 A HA 0.814 5.133 4.320 -0.000 0.000 0.310 120 A C -1.282 176.149 177.584 -0.255 0.000 1.152 120 A CA -0.277 51.648 52.037 -0.187 0.000 0.783 120 A CB 0.534 19.482 19.000 -0.088 0.000 1.184 120 A HN 0.514 nan 8.150 nan 0.000 0.474 121 F N 2.934 122.886 119.950 0.003 0.000 2.347 121 F HA 0.480 5.007 4.527 -0.000 0.000 0.366 121 F C -0.111 175.742 175.800 0.089 0.000 1.107 121 F CA -0.331 57.732 58.000 0.105 0.000 1.058 121 F CB 1.446 40.580 39.000 0.224 0.000 1.236 121 F HN 0.349 nan 8.300 nan 0.000 0.456 122 L N 3.573 124.944 121.223 0.246 0.000 2.313 122 L HA 0.680 5.020 4.340 -0.000 0.000 0.283 122 L C 0.475 177.379 176.870 0.056 0.000 1.013 122 L CA -1.354 53.597 54.840 0.186 0.000 0.816 122 L CB 1.607 43.836 42.059 0.283 0.000 1.236 122 L HN 0.800 nan 8.230 nan 0.000 0.419 123 A N 2.493 125.258 122.820 -0.092 0.000 2.416 123 A HA -0.148 4.172 4.320 -0.000 0.000 0.293 123 A C 0.441 177.967 177.584 -0.097 0.000 1.452 123 A CA 0.379 52.168 52.037 -0.413 0.000 0.738 123 A CB -1.879 16.687 19.000 -0.724 0.000 1.123 123 A HN 0.658 nan 8.150 nan 0.000 0.389 124 S N 0.222 116.068 115.700 0.243 0.000 2.580 124 S HA 0.459 4.929 4.470 -0.000 0.000 0.274 124 S C 1.585 176.227 174.600 0.069 0.000 1.329 124 S CA -0.067 58.246 58.200 0.188 0.000 1.036 124 S CB 1.001 64.412 63.200 0.350 0.000 0.919 124 S HN 0.522 nan 8.310 nan 0.000 0.515 125 L N 0.914 122.068 121.223 -0.114 0.000 2.240 125 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 125 L C 0.779 177.548 176.870 -0.168 0.000 1.106 125 L CA 0.778 55.539 54.840 -0.133 0.000 0.793 125 L CB -0.245 41.676 42.059 -0.230 0.000 0.927 125 L HN 0.561 nan 8.230 nan 0.000 0.446 126 E N 0.349 120.290 120.200 -0.430 0.000 2.418 126 E HA -0.040 4.310 4.350 -0.000 0.000 0.261 126 E C -1.596 174.811 176.600 -0.320 0.000 1.070 126 E CA -0.824 55.236 56.400 -0.567 0.000 0.931 126 E CB 0.295 29.117 29.700 -1.463 0.000 0.954 126 E HN -0.041 nan 8.360 nan 0.000 0.439 127 P HA 0.105 nan 4.420 nan 0.000 0.232 127 P C -0.553 176.870 177.300 0.204 0.000 1.170 127 P CA 0.447 63.495 63.100 -0.086 0.000 0.824 127 P CB 0.615 32.297 31.700 -0.029 0.000 0.896 128 F N 0.247 120.208 119.950 0.018 0.000 3.127 128 F HA 0.209 4.736 4.527 -0.000 0.000 0.356 128 F C -0.000 175.811 175.800 0.019 0.000 1.208 128 F CA -1.469 56.548 58.000 0.029 0.000 1.250 128 F CB 0.199 39.189 39.000 -0.017 0.000 1.581 128 F HN -0.367 nan 8.300 nan 0.000 0.691 129 L N 5.040 126.363 121.223 0.168 0.000 2.270 129 L HA 0.338 4.677 4.340 -0.000 0.000 0.210 129 L C 0.059 176.862 176.870 -0.111 0.000 1.104 129 L CA 1.299 56.151 54.840 0.020 0.000 0.804 129 L CB 0.048 42.142 42.059 0.059 0.000 0.937 129 L HN 0.341 nan 8.230 nan 0.000 0.450 130 V N 0.863 120.558 119.914 -0.365 0.000 2.439 130 V HA 0.222 4.342 4.120 -0.000 0.000 0.282 130 V C 0.106 175.942 176.094 -0.430 0.000 1.039 130 V CA -0.632 61.497 62.300 -0.285 0.000 0.913 130 V CB 1.268 32.917 31.823 -0.290 0.000 0.983 130 V HN 0.432 nan 8.190 nan 0.000 0.460 131 Q N 6.132 125.832 119.800 -0.167 0.000 2.300 131 Q HA 0.279 4.619 4.340 -0.000 0.000 0.280 131 Q C -0.575 175.319 176.000 -0.177 0.000 1.033 131 Q CA 0.191 55.892 55.803 -0.170 0.000 0.903 131 Q CB 0.414 29.118 28.738 -0.057 0.000 1.195 131 Q HN 0.672 nan 8.270 nan 0.000 0.386 132 R N 2.779 123.172 120.500 -0.179 0.000 2.817 132 R HA 0.167 4.507 4.340 -0.000 0.000 0.268 132 R C -0.120 176.159 176.300 -0.036 0.000 1.027 132 R CA -0.744 55.306 56.100 -0.084 0.000 0.928 132 R CB 0.541 30.811 30.300 -0.051 0.000 1.228 132 R HN 0.689 nan 8.270 nan 0.000 0.469 133 D N 1.023 121.421 120.400 -0.003 0.000 2.149 133 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 133 D C 0.976 177.284 176.300 0.014 0.000 0.990 133 D CA 1.722 55.724 54.000 0.004 0.000 0.839 133 D CB 0.102 40.908 40.800 0.010 0.000 0.948 133 D HN 0.546 nan 8.370 nan 0.000 0.460 134 D N -1.012 119.410 120.400 0.037 0.000 2.340 134 D HA -0.037 4.603 4.640 -0.000 0.000 0.217 134 D C -0.009 176.336 176.300 0.074 0.000 1.081 134 D CA -0.080 53.954 54.000 0.056 0.000 0.842 134 D CB -0.372 40.473 40.800 0.076 0.000 0.934 134 D HN -0.039 nan 8.370 nan 0.000 0.511 135 N N 0.737 119.450 118.700 0.022 0.000 2.687 135 N HA 0.176 4.916 4.740 -0.000 0.000 0.275 135 N C -2.116 173.347 175.510 -0.078 0.000 1.789 135 N CA -1.420 51.613 53.050 -0.029 0.000 0.806 135 N CB 1.347 39.717 38.487 -0.194 0.000 1.256 135 N HN -0.197 nan 8.380 nan 0.000 0.500 136 P HA -0.094 nan 4.420 nan 0.000 0.225 136 P C 0.383 177.662 177.300 -0.034 0.000 1.148 136 P CA 1.026 64.106 63.100 -0.033 0.000 0.779 136 P CB 0.490 32.181 31.700 -0.014 0.000 0.780 137 E N -0.050 120.130 120.200 -0.033 0.000 2.427 137 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 137 E C 1.411 177.992 176.600 -0.033 0.000 1.028 137 E CA -0.143 56.243 56.400 -0.024 0.000 0.864 137 E CB -0.159 29.535 29.700 -0.010 0.000 0.813 137 E HN 0.256 nan 8.360 nan 0.000 0.514 138 G N 0.683 109.438 108.800 -0.074 0.000 2.616 138 G HA2 0.260 4.220 3.960 -0.000 0.000 0.268 138 G HA3 0.260 4.220 3.960 -0.000 0.000 0.268 138 G C -0.146 174.751 174.900 -0.005 0.000 1.213 138 G CA -0.613 44.440 45.100 -0.078 0.000 0.926 138 G HN -0.048 nan 8.290 nan 0.000 0.523 139 V N 1.956 121.920 119.914 0.083 0.000 2.509 139 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 139 V C -1.813 174.374 176.094 0.156 0.000 1.047 139 V CA -1.219 61.159 62.300 0.129 0.000 0.952 139 V CB 1.572 33.531 31.823 0.228 0.000 0.988 139 V HN 0.512 nan 8.190 nan 0.000 0.469 140 P HA 0.007 nan 4.420 nan 0.000 0.266 140 P C 0.690 178.060 177.300 0.117 0.000 1.195 140 P CA 0.261 63.393 63.100 0.054 0.000 0.768 140 P CB 0.447 32.149 31.700 0.004 0.000 0.838 141 Q N 2.150 122.042 119.800 0.152 0.000 2.173 141 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 141 Q C 1.332 177.424 176.000 0.154 0.000 0.989 141 Q CA 1.826 57.771 55.803 0.236 0.000 0.872 141 Q CB -0.077 28.734 28.738 0.122 0.000 0.909 141 Q HN 0.491 nan 8.270 nan 0.000 0.420 142 E N -0.853 119.372 120.200 0.042 0.000 2.209 142 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 142 E C 1.918 178.475 176.600 -0.072 0.000 0.993 142 E CA 1.289 57.684 56.400 -0.008 0.000 0.819 142 E CB 0.081 29.770 29.700 -0.019 0.000 0.745 142 E HN 0.192 nan 8.360 nan 0.000 0.477 143 V N 0.343 120.146 119.914 -0.186 0.000 2.343 143 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 143 V C 1.745 177.595 176.094 -0.407 0.000 1.051 143 V CA 1.750 63.828 62.300 -0.370 0.000 1.036 143 V CB -0.464 30.983 31.823 -0.627 0.000 0.654 143 V HN 0.240 nan 8.190 nan 0.000 0.451 144 F N 0.253 120.232 119.950 0.047 0.000 2.234 144 F HA -0.043 4.484 4.527 -0.000 0.000 0.296 144 F C 2.266 178.044 175.800 -0.036 0.000 1.089 144 F CA 1.058 59.084 58.000 0.042 0.000 1.343 144 F CB -0.808 38.230 39.000 0.062 0.000 1.040 144 F HN 0.172 nan 8.300 nan 0.000 0.498 145 D N 0.205 120.660 120.400 0.092 0.000 2.123 145 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 145 D C 2.540 178.805 176.300 -0.058 0.000 0.992 145 D CA 1.568 55.570 54.000 0.004 0.000 0.833 145 D CB -0.949 39.851 40.800 0.001 0.000 0.954 145 D HN 0.340 nan 8.370 nan 0.000 0.455 146 G N 0.622 109.385 108.800 -0.063 0.000 2.402 146 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 146 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 146 G C 1.828 176.650 174.900 -0.130 0.000 1.162 146 G CA 0.261 45.315 45.100 -0.078 0.000 0.777 146 G HN 0.260 nan 8.290 nan 0.000 0.539 147 I N 0.397 120.885 120.570 -0.137 0.000 2.179 147 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 147 I C 2.668 178.491 176.117 -0.491 0.000 1.088 147 I CA 1.498 62.615 61.300 -0.304 0.000 1.357 147 I CB -0.201 37.767 38.000 -0.054 0.000 1.051 147 I HN 0.302 nan 8.210 nan 0.000 0.409 148 E N 1.326 121.349 120.200 -0.295 0.000 2.085 148 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 148 E C 2.241 178.633 176.600 -0.346 0.000 0.994 148 E CA 1.508 57.729 56.400 -0.299 0.000 0.801 148 E CB -0.052 29.542 29.700 -0.176 0.000 0.743 148 E HN 0.490 nan 8.360 nan 0.000 0.453 149 A N 0.997 123.652 122.820 -0.274 0.000 1.933 149 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 149 A C 2.352 179.775 177.584 -0.269 0.000 1.175 149 A CA 1.717 53.602 52.037 -0.252 0.000 0.628 149 A CB -0.645 18.259 19.000 -0.161 0.000 0.814 149 A HN 0.428 nan 8.150 nan 0.000 0.444 150 A N -0.201 122.438 122.820 -0.301 0.000 1.898 150 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 150 A C 2.482 179.844 177.584 -0.370 0.000 1.181 150 A CA 1.849 53.741 52.037 -0.242 0.000 0.620 150 A CB -0.936 17.986 19.000 -0.130 0.000 0.819 150 A HN 0.992 nan 8.150 nan 0.000 0.442 151 A N -0.367 121.983 122.820 -0.784 0.000 1.930 151 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 151 A C 2.132 179.503 177.584 -0.355 0.000 1.175 151 A CA 1.856 53.388 52.037 -0.842 0.000 0.627 151 A CB -0.371 18.005 19.000 -1.040 0.000 0.815 151 A HN 0.526 nan 8.150 nan 0.000 0.443 152 K N -0.591 119.558 120.400 -0.419 0.000 2.103 152 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 152 K C 2.028 178.450 176.600 -0.297 0.000 1.052 152 K CA 1.083 57.038 56.287 -0.553 0.000 0.945 152 K CB -0.438 31.459 32.500 -1.006 0.000 0.722 152 K HN 0.372 nan 8.250 nan 0.000 0.443 153 G N 0.405 109.067 108.800 -0.229 0.000 2.418 153 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 153 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 153 G C 0.154 175.039 174.900 -0.025 0.000 1.158 153 G CA 1.067 46.099 45.100 -0.113 0.000 0.771 153 G HN 0.467 nan 8.290 nan 0.000 0.545 154 D N -1.772 118.630 120.400 0.002 0.000 2.296 154 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 154 D C 1.467 177.813 176.300 0.077 0.000 1.324 154 D CA -0.557 53.509 54.000 0.109 0.000 0.940 154 D CB 0.135 41.038 40.800 0.172 0.000 1.492 154 D HN 0.273 nan 8.370 nan 0.000 0.531 155 R N 1.910 122.350 120.500 -0.101 0.000 2.148 155 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 155 R C 0.946 177.033 176.300 -0.354 0.000 1.103 155 R CA 0.819 56.697 56.100 -0.370 0.000 0.983 155 R CB -0.496 29.472 30.300 -0.553 0.000 0.874 155 R HN 0.251 nan 8.270 nan 0.000 0.451 156 F N 2.047 122.076 119.950 0.131 0.000 2.113 156 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 156 F C 2.919 179.020 175.800 0.502 0.000 1.103 156 F CA 1.364 59.585 58.000 0.369 0.000 1.248 156 F CB -0.481 38.756 39.000 0.395 0.000 0.999 156 F HN 0.135 nan 8.300 nan 0.000 0.475 157 A N 0.362 123.488 122.820 0.511 0.000 1.929 157 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 157 A C 2.122 179.908 177.584 0.337 0.000 1.176 157 A CA 1.129 53.395 52.037 0.380 0.000 0.628 157 A CB -1.489 17.676 19.000 0.275 0.000 0.816 157 A HN 0.737 nan 8.150 nan 0.000 0.444 158 W N 0.141 121.489 121.300 0.080 0.000 2.335 158 W HA -0.252 4.408 4.660 -0.000 0.000 0.311 158 W C 1.566 178.152 176.519 0.112 0.000 1.213 158 W CA 1.736 59.080 57.345 -0.002 0.000 1.274 158 W CB -0.539 28.788 29.460 -0.222 0.000 1.148 158 W HN 0.378 nan 8.180 nan 0.000 0.498 159 F N 1.483 121.367 119.950 -0.110 0.000 2.171 159 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 159 F C 2.682 178.516 175.800 0.057 0.000 1.090 159 F CA 1.821 59.641 58.000 -0.301 0.000 1.293 159 F CB -0.861 38.039 39.000 -0.167 0.000 1.013 159 F HN -0.232 nan 8.300 nan 0.000 0.486 160 T N -0.538 114.327 114.554 0.519 0.000 2.652 160 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 160 T C 1.388 176.201 174.700 0.188 0.000 1.039 160 T CA 1.737 64.056 62.100 0.364 0.000 1.153 160 T CB -0.383 68.620 68.868 0.225 0.000 0.863 160 T HN 0.181 nan 8.240 nan 0.000 0.428 161 D N 0.407 120.867 120.400 0.100 0.000 2.117 161 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 161 D C 1.748 178.020 176.300 -0.045 0.000 0.987 161 D CA 0.700 54.734 54.000 0.056 0.000 0.829 161 D CB -0.479 40.396 40.800 0.124 0.000 0.961 161 D HN 0.328 nan 8.370 nan 0.000 0.460 162 F N 0.626 120.264 119.950 -0.520 0.000 2.134 162 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 162 F C 2.117 177.794 175.800 -0.204 0.000 1.097 162 F CA 1.367 58.992 58.000 -0.626 0.000 1.264 162 F CB -0.622 37.641 39.000 -1.228 0.000 1.001 162 F HN -0.009 nan 8.300 nan 0.000 0.479 163 Y N 0.295 120.538 120.300 -0.094 0.000 2.352 163 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 163 Y C 2.361 178.291 175.900 0.051 0.000 1.136 163 Y CA 0.931 58.976 58.100 -0.091 0.000 1.227 163 Y CB -0.272 38.239 38.460 0.085 0.000 0.991 163 Y HN 0.022 nan 8.280 nan 0.000 0.545 164 K N 0.067 120.575 120.400 0.180 0.000 2.032 164 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 164 K C 1.562 178.221 176.600 0.099 0.000 1.048 164 K CA 1.551 57.924 56.287 0.143 0.000 0.927 164 K CB -0.151 32.407 32.500 0.097 0.000 0.712 164 K HN 0.292 nan 8.250 nan 0.000 0.441 165 N N 0.120 118.822 118.700 0.004 0.000 2.376 165 N HA -0.080 4.660 4.740 -0.000 0.000 0.177 165 N C 1.559 177.017 175.510 -0.086 0.000 1.024 165 N CA 0.621 53.648 53.050 -0.038 0.000 0.893 165 N CB -0.119 38.332 38.487 -0.060 0.000 0.980 165 N HN 0.085 nan 8.380 nan 0.000 0.439 166 F N 0.672 120.380 119.950 -0.403 0.000 2.102 166 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 166 F C 1.230 176.865 175.800 -0.276 0.000 1.105 166 F CA 1.466 59.180 58.000 -0.478 0.000 1.239 166 F CB -0.041 38.520 39.000 -0.732 0.000 0.991 166 F HN -0.021 nan 8.300 nan 0.000 0.474 167 Y N 0.090 120.551 120.300 0.268 0.000 2.458 167 Y HA 0.219 4.769 4.550 -0.000 0.000 0.256 167 Y C 0.408 176.370 175.900 0.103 0.000 1.159 167 Y CA -0.478 57.736 58.100 0.191 0.000 1.261 167 Y CB -0.765 37.817 38.460 0.204 0.000 1.119 167 Y HN -0.024 nan 8.280 nan 0.000 0.524 168 N N 0.684 119.496 118.700 0.186 0.000 2.688 168 N HA -0.225 4.515 4.740 -0.000 0.000 0.258 168 N C 0.735 176.329 175.510 0.140 0.000 1.016 168 N CA 0.578 53.705 53.050 0.128 0.000 0.747 168 N CB -1.318 37.228 38.487 0.098 0.000 0.895 168 N HN 0.427 nan 8.380 nan 0.000 0.543 169 L N -0.505 120.809 121.223 0.152 0.000 2.131 169 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 169 L C 1.653 178.568 176.870 0.074 0.000 1.092 169 L CA 1.203 56.114 54.840 0.118 0.000 0.759 169 L CB -0.159 41.970 42.059 0.116 0.000 0.903 169 L HN 0.180 nan 8.230 nan 0.000 0.435 170 D N -0.143 120.297 120.400 0.067 0.000 2.158 170 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 170 D C 2.067 178.395 176.300 0.046 0.000 0.995 170 D CA 1.344 55.373 54.000 0.049 0.000 0.846 170 D CB 0.100 40.927 40.800 0.044 0.000 0.941 170 D HN 0.442 nan 8.370 nan 0.000 0.456 171 E N -0.505 119.729 120.200 0.057 0.000 2.140 171 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 171 E C 1.213 177.847 176.600 0.056 0.000 0.973 171 E CA 0.441 56.874 56.400 0.055 0.000 0.829 171 E CB 0.317 30.055 29.700 0.064 0.000 0.781 171 E HN 0.055 nan 8.360 nan 0.000 0.466 172 N N 0.418 119.161 118.700 0.072 0.000 2.322 172 N HA 0.035 4.775 4.740 -0.000 0.000 0.181 172 N C 0.059 175.593 175.510 0.039 0.000 1.088 172 N CA -0.107 52.985 53.050 0.069 0.000 0.885 172 N CB 0.359 38.917 38.487 0.119 0.000 1.013 172 N HN 0.130 nan 8.380 nan 0.000 0.472 173 L N 1.209 122.450 121.223 0.031 0.000 2.513 173 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 173 L C 1.264 178.133 176.870 -0.002 0.000 1.187 173 L CA 0.932 55.773 54.840 0.001 0.000 0.895 173 L CB -0.086 41.974 42.059 0.002 0.000 1.147 173 L HN 0.468 nan 8.230 nan 0.000 0.483 174 G N 2.236 111.029 108.800 -0.012 0.000 2.199 174 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.254 174 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.254 174 G C 0.751 175.646 174.900 -0.008 0.000 0.982 174 G CA 0.950 46.044 45.100 -0.010 0.000 0.632 174 G HN 1.082 nan 8.290 nan 0.000 0.529 175 S N -1.429 114.269 115.700 -0.005 0.000 2.931 175 S HA 0.326 4.796 4.470 -0.000 0.000 0.251 175 S C 1.599 176.184 174.600 -0.026 0.000 1.078 175 S CA 0.705 58.896 58.200 -0.014 0.000 0.835 175 S CB 0.228 63.423 63.200 -0.009 0.000 0.798 175 S HN 0.352 nan 8.310 nan 0.000 0.495 176 R N 0.000 120.495 120.500 -0.009 0.000 2.446 176 R HA 0.577 4.917 4.340 -0.000 0.000 0.254 176 R C -0.559 175.782 176.300 0.068 0.000 0.918 176 R CA 0.113 56.203 56.100 -0.016 0.000 1.069 176 R CB 1.026 31.305 30.300 -0.036 0.000 1.194 176 R HN 0.414 nan 8.270 nan 0.000 0.534 177 I N 1.034 121.637 120.570 0.056 0.000 2.722 177 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 177 I C -0.728 175.375 176.117 -0.023 0.000 1.267 177 I CA -0.704 60.634 61.300 0.063 0.000 1.036 177 I CB 2.100 40.002 38.000 -0.164 0.000 1.281 177 I HN 0.033 nan 8.210 nan 0.000 0.423 178 S N 4.304 120.000 115.700 -0.006 0.000 2.617 178 S HA 0.221 4.691 4.470 -0.000 0.000 0.269 178 S C 0.952 175.483 174.600 -0.114 0.000 1.292 178 S CA -0.179 57.994 58.200 -0.043 0.000 1.010 178 S CB 1.607 64.802 63.200 -0.008 0.000 0.944 178 S HN 0.860 nan 8.310 nan 0.000 0.536 179 E N 0.606 120.753 120.200 -0.088 0.000 2.118 179 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 179 E C 1.695 178.218 176.600 -0.128 0.000 0.992 179 E CA 1.502 57.840 56.400 -0.103 0.000 0.804 179 E CB -0.182 29.475 29.700 -0.072 0.000 0.741 179 E HN 0.767 nan 8.360 nan 0.000 0.458 180 Q N 0.129 119.864 119.800 -0.108 0.000 2.119 180 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 180 Q C 1.990 177.884 176.000 -0.177 0.000 0.972 180 Q CA 1.642 57.378 55.803 -0.111 0.000 0.847 180 Q CB -0.282 28.414 28.738 -0.070 0.000 0.903 180 Q HN 0.376 nan 8.270 nan 0.000 0.433 181 A N -0.047 122.629 122.820 -0.240 0.000 1.930 181 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 181 A C 2.279 179.547 177.584 -0.527 0.000 1.175 181 A CA 1.344 53.108 52.037 -0.455 0.000 0.627 181 A CB -0.715 17.902 19.000 -0.639 0.000 0.815 181 A HN 0.224 nan 8.150 nan 0.000 0.443 182 V N -0.270 119.378 119.914 -0.443 0.000 2.343 182 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 182 V C 2.733 178.664 176.094 -0.272 0.000 1.051 182 V CA 2.493 64.549 62.300 -0.406 0.000 1.036 182 V CB -1.277 30.390 31.823 -0.261 0.000 0.654 182 V HN 0.597 nan 8.190 nan 0.000 0.451 183 T N 0.329 114.775 114.554 -0.179 0.000 2.746 183 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 183 T C 1.914 176.594 174.700 -0.033 0.000 1.039 183 T CA 1.535 63.592 62.100 -0.072 0.000 1.142 183 T CB -0.653 68.169 68.868 -0.077 0.000 0.866 183 T HN 0.635 nan 8.240 nan 0.000 0.444 184 G N 0.887 109.601 108.800 -0.143 0.000 2.440 184 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 184 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 184 G C 1.892 176.679 174.900 -0.188 0.000 1.154 184 G CA 1.094 46.105 45.100 -0.150 0.000 0.767 184 G HN 0.488 nan 8.290 nan 0.000 0.552 185 S N -0.583 114.915 115.700 -0.337 0.000 2.382 185 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 185 S C 1.798 176.247 174.600 -0.252 0.000 1.027 185 S CA 1.267 59.182 58.200 -0.474 0.000 0.991 185 S CB -0.313 62.272 63.200 -1.025 0.000 0.823 185 S HN 0.665 nan 8.310 nan 0.000 0.469 186 W N 2.710 123.849 121.300 -0.269 0.000 2.409 186 W HA -0.036 4.624 4.660 -0.000 0.000 0.299 186 W C 1.738 178.244 176.519 -0.021 0.000 1.203 186 W CA 0.994 58.351 57.345 0.021 0.000 1.298 186 W CB -0.469 29.038 29.460 0.078 0.000 1.127 186 W HN 0.196 nan 8.180 nan 0.000 0.528 187 N N 0.072 118.895 118.700 0.206 0.000 2.104 187 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 187 N C 1.700 177.133 175.510 -0.128 0.000 1.024 187 N CA 2.162 55.249 53.050 0.062 0.000 0.853 187 N CB -0.986 37.568 38.487 0.111 0.000 1.008 187 N HN 0.077 nan 8.380 nan 0.000 0.424 188 V N 1.067 120.897 119.914 -0.141 0.000 2.358 188 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 188 V C 2.301 178.222 176.094 -0.288 0.000 1.047 188 V CA 1.740 63.935 62.300 -0.175 0.000 1.035 188 V CB -0.993 30.740 31.823 -0.150 0.000 0.658 188 V HN 0.321 nan 8.190 nan 0.000 0.452 189 A N 0.986 123.543 122.820 -0.438 0.000 1.883 189 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 189 A C 2.110 179.180 177.584 -0.857 0.000 1.186 189 A CA 2.216 53.728 52.037 -0.876 0.000 0.624 189 A CB -0.693 17.422 19.000 -1.474 0.000 0.822 189 A HN 0.742 nan 8.150 nan 0.000 0.444 190 I N -2.767 117.380 120.570 -0.706 0.000 3.001 190 I HA 0.132 4.302 4.170 -0.000 0.000 0.268 190 I C 1.818 177.796 176.117 -0.231 0.000 1.267 190 I CA 1.061 62.094 61.300 -0.446 0.000 1.472 190 I CB -0.498 37.197 38.000 -0.508 0.000 1.089 190 I HN 0.107 nan 8.210 nan 0.000 0.468 191 G N 1.280 109.946 108.800 -0.222 0.000 2.650 191 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 191 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 191 G C 0.901 175.717 174.900 -0.140 0.000 1.136 191 G CA 0.469 45.490 45.100 -0.132 0.000 0.789 191 G HN 0.599 nan 8.290 nan 0.000 0.536 192 S N 0.157 115.735 115.700 -0.204 0.000 2.589 192 S HA 0.560 5.030 4.470 -0.000 0.000 0.265 192 S C 0.596 175.053 174.600 -0.239 0.000 1.342 192 S CA -0.174 57.855 58.200 -0.285 0.000 1.005 192 S CB 1.311 64.230 63.200 -0.468 0.000 0.909 192 S HN 0.732 nan 8.310 nan 0.000 0.555 193 A N 2.392 125.045 122.820 -0.278 0.000 2.546 193 A HA 0.364 4.684 4.320 -0.000 0.000 0.243 193 A C -1.062 176.406 177.584 -0.192 0.000 1.063 193 A CA -1.096 50.837 52.037 -0.174 0.000 0.757 193 A CB -0.785 18.144 19.000 -0.119 0.000 0.991 193 A HN 0.733 nan 8.150 nan 0.000 0.503 194 P HA -0.199 nan 4.420 nan 0.000 0.216 194 P C 1.607 178.807 177.300 -0.166 0.000 1.157 194 P CA 1.435 64.473 63.100 -0.102 0.000 0.880 194 P CB 0.069 31.754 31.700 -0.024 0.000 0.791 195 V N -0.370 119.397 119.914 -0.245 0.000 2.626 195 V HA -0.200 3.919 4.120 -0.000 0.000 0.252 195 V C 2.061 177.610 176.094 -0.907 0.000 1.067 195 V CA 2.159 64.114 62.300 -0.575 0.000 1.081 195 V CB -1.374 30.236 31.823 -0.354 0.000 0.686 195 V HN 0.069 nan 8.190 nan 0.000 0.468 196 A N -0.294 122.118 122.820 -0.681 0.000 2.070 196 A HA 0.030 4.349 4.320 -0.000 0.000 0.220 196 A C 2.401 179.815 177.584 -0.283 0.000 1.159 196 A CA 1.684 53.250 52.037 -0.786 0.000 0.656 196 A CB -0.744 17.767 19.000 -0.816 0.000 0.800 196 A HN 0.822 nan 8.150 nan 0.000 0.453 197 A N -0.522 122.205 122.820 -0.155 0.000 1.940 197 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 197 A C 1.970 179.591 177.584 0.061 0.000 1.176 197 A CA 1.749 53.896 52.037 0.183 0.000 0.631 197 A CB -0.657 18.356 19.000 0.022 0.000 0.814 197 A HN 1.115 nan 8.150 nan 0.000 0.446 198 Y N -4.522 115.648 120.300 -0.216 0.000 2.467 198 Y HA 0.667 5.217 4.550 -0.000 0.000 0.259 198 Y C 2.059 177.737 175.900 -0.370 0.000 1.084 198 Y CA 0.023 57.912 58.100 -0.351 0.000 1.275 198 Y CB -0.411 37.843 38.460 -0.343 0.000 1.208 198 Y HN 0.113 nan 8.280 nan 0.000 0.511 199 A N 1.540 123.885 122.820 -0.792 0.000 2.070 199 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 199 A C 2.014 179.380 177.584 -0.364 0.000 1.159 199 A CA 2.018 53.714 52.037 -0.569 0.000 0.656 199 A CB -1.162 17.373 19.000 -0.775 0.000 0.800 199 A HN 0.629 nan 8.150 nan 0.000 0.453 200 V N -3.037 116.640 119.914 -0.395 0.000 3.217 200 V HA -0.064 4.056 4.120 -0.000 0.000 0.264 200 V C 2.009 177.559 176.094 -0.906 0.000 1.135 200 V CA 1.374 63.481 62.300 -0.321 0.000 1.142 200 V CB -1.044 30.764 31.823 -0.025 0.000 0.754 200 V HN 0.170 nan 8.190 nan 0.000 0.484 201 V N 1.430 120.726 119.914 -1.031 0.000 2.255 201 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 201 V C 0.673 176.473 176.094 -0.490 0.000 1.051 201 V CA 2.907 64.534 62.300 -1.122 0.000 1.018 201 V CB -1.922 29.500 31.823 -0.669 0.000 0.641 201 V HN 0.536 nan 8.190 nan 0.000 0.445 202 P HA -0.141 nan 4.420 nan 0.000 0.218 202 P C 1.588 178.877 177.300 -0.019 0.000 1.148 202 P CA 2.075 65.106 63.100 -0.115 0.000 0.822 202 P CB -0.118 31.535 31.700 -0.080 0.000 0.784 203 A N -0.510 122.323 122.820 0.022 0.000 1.902 203 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 203 A C 2.108 180.057 177.584 0.609 0.000 1.181 203 A CA 1.227 53.445 52.037 0.302 0.000 0.623 203 A CB -1.833 17.362 19.000 0.326 0.000 0.818 203 A HN 0.122 nan 8.150 nan 0.000 0.443 204 W N 0.635 122.134 121.300 0.331 0.000 2.342 204 W HA -0.116 4.544 4.660 -0.000 0.000 0.297 204 W C 1.820 178.434 176.519 0.159 0.000 1.213 204 W CA 1.020 58.532 57.345 0.278 0.000 1.251 204 W CB -0.920 28.600 29.460 0.099 0.000 1.136 204 W HN 0.567 nan 8.180 nan 0.000 0.526 205 I N -1.746 118.948 120.570 0.207 0.000 3.891 205 I HA 0.263 4.433 4.170 -0.000 0.000 0.331 205 I C 0.284 176.472 176.117 0.118 0.000 1.406 205 I CA -0.268 61.043 61.300 0.019 0.000 1.139 205 I CB -0.705 37.086 38.000 -0.350 0.000 1.056 205 I HN -0.278 nan 8.210 nan 0.000 0.399 206 E N 2.285 122.485 120.200 0.000 0.000 2.418 206 E HA -0.025 4.325 4.350 -0.000 0.000 0.261 206 E C -0.376 175.865 176.600 -0.600 0.000 1.070 206 E CA -0.148 56.055 56.400 -0.328 0.000 0.931 206 E CB 0.622 30.001 29.700 -0.535 0.000 0.954 206 E HN 0.218 nan 8.360 nan 0.000 0.439 207 D N 1.340 121.217 120.400 -0.872 0.000 2.339 207 D HA 0.017 4.657 4.640 -0.000 0.000 0.256 207 D C -0.635 175.164 176.300 -0.835 0.000 1.214 207 D CA 0.056 53.294 54.000 -1.269 0.000 0.877 207 D CB 0.183 40.107 40.800 -1.459 0.000 1.111 207 D HN 0.276 nan 8.370 nan 0.000 0.478 208 F N 2.394 122.148 119.950 -0.326 0.000 2.641 208 F HA 0.290 4.817 4.527 -0.000 0.000 0.302 208 F C 2.090 177.760 175.800 -0.217 0.000 1.098 208 F CA -0.386 57.471 58.000 -0.238 0.000 1.318 208 F CB 0.207 39.059 39.000 -0.247 0.000 1.035 208 F HN 0.262 nan 8.300 nan 0.000 0.551 209 R N -0.386 120.050 120.500 -0.107 0.000 2.092 209 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 209 R C 2.142 178.412 176.300 -0.051 0.000 1.119 209 R CA 1.592 57.654 56.100 -0.064 0.000 0.970 209 R CB -0.436 29.825 30.300 -0.065 0.000 0.864 209 R HN 0.112 nan 8.270 nan 0.000 0.440 210 S N 0.797 116.449 115.700 -0.079 0.000 2.402 210 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 210 S C 1.130 175.723 174.600 -0.012 0.000 1.021 210 S CA 1.128 59.298 58.200 -0.050 0.000 0.974 210 S CB -0.106 63.050 63.200 -0.073 0.000 0.800 210 S HN 0.298 nan 8.310 nan 0.000 0.484 211 D N 1.307 121.715 120.400 0.012 0.000 2.144 211 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 211 D C 1.987 178.327 176.300 0.067 0.000 0.978 211 D CA 0.651 54.693 54.000 0.070 0.000 0.833 211 D CB -0.460 40.440 40.800 0.167 0.000 0.961 211 D HN 0.208 nan 8.370 nan 0.000 0.470 212 V N 1.842 121.771 119.914 0.024 0.000 2.407 212 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 212 V C 2.400 178.527 176.094 0.056 0.000 1.055 212 V CA 1.467 63.783 62.300 0.026 0.000 1.049 212 V CB -0.311 31.494 31.823 -0.030 0.000 0.662 212 V HN 0.129 nan 8.190 nan 0.000 0.455 213 E N 0.429 120.648 120.200 0.031 0.000 2.085 213 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 213 E C 2.384 179.006 176.600 0.037 0.000 0.994 213 E CA 1.569 57.985 56.400 0.026 0.000 0.801 213 E CB -0.526 29.179 29.700 0.009 0.000 0.743 213 E HN 0.593 nan 8.360 nan 0.000 0.453 214 A N 1.125 123.972 122.820 0.045 0.000 1.902 214 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 214 A C 2.657 180.282 177.584 0.068 0.000 1.181 214 A CA 1.498 53.570 52.037 0.058 0.000 0.623 214 A CB -0.734 18.305 19.000 0.065 0.000 0.818 214 A HN 0.133 nan 8.150 nan 0.000 0.443 215 V N 0.043 120.019 119.914 0.103 0.000 2.287 215 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 215 V C 2.681 178.817 176.094 0.069 0.000 1.053 215 V CA 2.393 64.772 62.300 0.132 0.000 1.027 215 V CB -0.786 31.174 31.823 0.228 0.000 0.646 215 V HN 0.674 nan 8.190 nan 0.000 0.447 216 R N 0.148 120.684 120.500 0.059 0.000 2.081 216 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 216 R C 2.214 178.520 176.300 0.011 0.000 1.131 216 R CA 1.635 57.753 56.100 0.031 0.000 0.960 216 R CB -0.422 29.894 30.300 0.027 0.000 0.856 216 R HN 0.488 nan 8.270 nan 0.000 0.436 217 A N 0.447 123.274 122.820 0.013 0.000 2.067 217 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 217 A C 2.220 179.796 177.584 -0.013 0.000 1.158 217 A CA 1.277 53.321 52.037 0.012 0.000 0.661 217 A CB -0.459 18.558 19.000 0.029 0.000 0.801 217 A HN 0.527 nan 8.150 nan 0.000 0.452 218 A N -1.012 121.745 122.820 -0.105 0.000 1.972 218 A HA 0.273 4.593 4.320 -0.000 0.000 0.219 218 A C 2.113 179.568 177.584 -0.216 0.000 1.169 218 A CA 1.585 53.382 52.037 -0.400 0.000 0.635 218 A CB -1.189 17.358 19.000 -0.754 0.000 0.810 218 A HN 1.892 nan 8.150 nan 0.000 0.446 219 G N -1.065 107.688 108.800 -0.078 0.000 2.225 219 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 219 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 219 G C 0.118 175.024 174.900 0.010 0.000 1.024 219 G CA 0.693 45.788 45.100 -0.008 0.000 0.784 219 G HN 0.490 nan 8.290 nan 0.000 0.507 220 K N 0.060 120.458 120.400 -0.004 0.000 2.098 220 K HA 0.433 4.753 4.320 -0.000 0.000 0.261 220 K C -2.325 174.339 176.600 0.108 0.000 0.987 220 K CA -2.040 54.277 56.287 0.051 0.000 0.916 220 K CB 0.972 33.504 32.500 0.054 0.000 1.039 220 K HN -0.028 nan 8.250 nan 0.000 0.455 221 P HA 0.044 nan 4.420 nan 0.000 0.264 221 P C -0.859 176.700 177.300 0.431 0.000 1.193 221 P CA 0.443 63.673 63.100 0.216 0.000 0.763 221 P CB 0.424 32.157 31.700 0.055 0.000 0.810 222 T N 3.446 118.257 114.554 0.429 0.000 2.916 222 T HA 0.553 4.903 4.350 -0.000 0.000 0.298 222 T C -1.034 173.630 174.700 -0.061 0.000 1.031 222 T CA -0.420 61.845 62.100 0.274 0.000 0.993 222 T CB 1.041 70.018 68.868 0.182 0.000 1.045 222 T HN 0.144 nan 8.240 nan 0.000 0.454 223 L N 3.687 124.649 121.223 -0.434 0.000 2.365 223 L HA 0.774 5.114 4.340 -0.000 0.000 0.273 223 L C -1.641 175.113 176.870 -0.194 0.000 1.000 223 L CA -0.623 53.858 54.840 -0.598 0.000 0.819 223 L CB 1.170 42.431 42.059 -1.329 0.000 1.284 223 L HN 0.675 nan 8.230 nan 0.000 0.418 224 I N 6.034 126.523 120.570 -0.136 0.000 2.436 224 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 224 I C -1.102 174.978 176.117 -0.062 0.000 1.010 224 I CA -0.545 60.733 61.300 -0.036 0.000 1.098 224 I CB 1.955 39.885 38.000 -0.117 0.000 1.266 224 I HN 0.563 nan 8.210 nan 0.000 0.434 225 L N 6.414 127.630 121.223 -0.011 0.000 2.431 225 L HA 0.637 4.977 4.340 -0.000 0.000 0.266 225 L C -1.648 175.234 176.870 0.020 0.000 0.978 225 L CA -0.311 54.471 54.840 -0.096 0.000 0.822 225 L CB 2.210 44.217 42.059 -0.086 0.000 1.310 225 L HN 0.643 nan 8.230 nan 0.000 0.409 226 H N 1.715 120.692 119.070 -0.154 0.000 3.046 226 H HA 0.614 5.170 4.556 -0.000 0.000 0.361 226 H C -0.417 174.840 175.328 -0.117 0.000 1.235 226 H CA 0.066 56.065 56.048 -0.082 0.000 1.146 226 H CB 2.173 31.921 29.762 -0.023 0.000 1.859 226 H HN 0.788 nan 8.280 nan 0.000 0.548 227 G N 0.281 109.026 108.800 -0.092 0.000 2.415 227 G HA2 0.259 4.219 3.960 -0.000 0.000 0.269 227 G HA3 0.259 4.219 3.960 -0.000 0.000 0.269 227 G C 1.001 175.922 174.900 0.036 0.000 1.209 227 G CA 0.097 45.142 45.100 -0.091 0.000 0.835 227 G HN 0.754 nan 8.290 nan 0.000 0.534 228 T N -1.054 113.488 114.554 -0.019 0.000 3.072 228 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 228 T C 1.219 175.931 174.700 0.020 0.000 1.127 228 T CA 0.772 62.882 62.100 0.017 0.000 1.107 228 T CB 0.011 68.876 68.868 -0.004 0.000 0.910 228 T HN 0.442 nan 8.240 nan 0.000 0.513 229 K N 1.457 121.855 120.400 -0.003 0.000 2.726 229 K HA 0.181 4.501 4.320 -0.000 0.000 0.209 229 K C -0.460 176.146 176.600 0.010 0.000 1.082 229 K CA -0.398 55.893 56.287 0.006 0.000 1.081 229 K CB 0.450 32.951 32.500 0.002 0.000 0.830 229 K HN 0.211 nan 8.250 nan 0.000 0.470 230 D N 1.433 121.856 120.400 0.038 0.000 2.346 230 D HA 0.025 4.665 4.640 -0.000 0.000 0.260 230 D C 0.160 176.477 176.300 0.028 0.000 1.252 230 D CA 0.280 54.304 54.000 0.040 0.000 0.895 230 D CB 0.612 41.483 40.800 0.119 0.000 1.097 230 D HN 0.076 nan 8.370 nan 0.000 0.489 231 N N 4.131 122.820 118.700 -0.019 0.000 2.270 231 N HA 0.026 4.766 4.740 -0.000 0.000 0.198 231 N C 0.980 176.445 175.510 -0.074 0.000 1.117 231 N CA -0.172 52.861 53.050 -0.028 0.000 0.845 231 N CB 0.796 39.273 38.487 -0.016 0.000 0.980 231 N HN 0.497 nan 8.380 nan 0.000 0.486 232 I N -0.009 120.459 120.570 -0.170 0.000 2.899 232 I HA 0.141 4.311 4.170 -0.000 0.000 0.257 232 I C 0.683 176.682 176.117 -0.197 0.000 1.115 232 I CA 0.704 61.831 61.300 -0.288 0.000 1.451 232 I CB -0.144 37.380 38.000 -0.793 0.000 1.251 232 I HN -0.062 nan 8.210 nan 0.000 0.456 233 L N 2.909 124.045 121.223 -0.144 0.000 2.356 233 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 233 L C -2.444 174.527 176.870 0.167 0.000 1.029 233 L CA -1.607 53.263 54.840 0.049 0.000 0.897 233 L CB 1.189 43.323 42.059 0.125 0.000 1.256 233 L HN -0.156 nan 8.230 nan 0.000 0.444 234 P HA 0.025 nan 4.420 nan 0.000 0.264 234 P C 1.065 178.367 177.300 0.002 0.000 1.193 234 P CA 0.244 63.377 63.100 0.056 0.000 0.763 234 P CB 1.061 32.780 31.700 0.032 0.000 0.810 235 I N 2.794 123.353 120.570 -0.019 0.000 2.335 235 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 235 I C 1.105 177.151 176.117 -0.118 0.000 1.129 235 I CA 1.685 62.875 61.300 -0.183 0.000 1.402 235 I CB 0.085 38.060 38.000 -0.042 0.000 1.069 235 I HN 0.336 nan 8.210 nan 0.000 0.424 236 D N 0.849 121.226 120.400 -0.038 0.000 2.277 236 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 236 D C 1.966 178.256 176.300 -0.017 0.000 0.962 236 D CA 1.169 55.160 54.000 -0.016 0.000 0.865 236 D CB 0.191 40.991 40.800 0.000 0.000 0.939 236 D HN 0.474 nan 8.370 nan 0.000 0.510 237 A N 0.517 123.327 122.820 -0.017 0.000 2.218 237 A HA 0.050 4.370 4.320 -0.000 0.000 0.209 237 A C 1.850 179.430 177.584 -0.006 0.000 1.168 237 A CA 1.288 53.324 52.037 -0.001 0.000 0.804 237 A CB 0.023 19.038 19.000 0.024 0.000 0.834 237 A HN 0.329 nan 8.150 nan 0.000 0.482 238 T N -4.648 109.877 114.554 -0.049 0.000 3.212 238 T HA 0.473 4.823 4.350 -0.000 0.000 0.157 238 T C 2.018 176.703 174.700 -0.026 0.000 0.908 238 T CA 0.906 62.975 62.100 -0.051 0.000 0.954 238 T CB -0.672 68.168 68.868 -0.046 0.000 1.709 238 T HN 0.424 nan 8.240 nan 0.000 0.335 239 A N 1.738 124.460 122.820 -0.162 0.000 1.917 239 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 239 A C 2.515 180.177 177.584 0.130 0.000 1.182 239 A CA 1.936 54.012 52.037 0.065 0.000 0.633 239 A CB -0.906 18.068 19.000 -0.044 0.000 0.819 239 A HN 0.589 nan 8.150 nan 0.000 0.448 240 R N -0.942 119.586 120.500 0.046 0.000 2.115 240 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 240 R C 2.438 178.743 176.300 0.008 0.000 1.111 240 R CA 1.409 57.527 56.100 0.029 0.000 0.976 240 R CB -0.208 30.115 30.300 0.039 0.000 0.870 240 R HN 0.535 nan 8.270 nan 0.000 0.445 241 R N -0.588 119.930 120.500 0.030 0.000 2.073 241 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 241 R C 2.025 178.380 176.300 0.091 0.000 1.120 241 R CA 0.978 57.097 56.100 0.033 0.000 0.967 241 R CB -0.349 29.968 30.300 0.028 0.000 0.862 241 R HN 0.117 nan 8.270 nan 0.000 0.436 242 F N 1.517 121.422 119.950 -0.075 0.000 2.126 242 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 242 F C 2.351 178.089 175.800 -0.104 0.000 1.096 242 F CA 1.900 59.840 58.000 -0.100 0.000 1.255 242 F CB -0.840 38.096 39.000 -0.106 0.000 0.997 242 F HN 0.087 nan 8.300 nan 0.000 0.479 243 H N 0.123 119.090 119.070 -0.172 0.000 2.353 243 H HA -0.171 4.384 4.556 -0.000 0.000 0.300 243 H C 2.348 177.514 175.328 -0.271 0.000 1.090 243 H CA 2.450 58.236 56.048 -0.437 0.000 1.327 243 H CB -0.573 28.576 29.762 -1.022 0.000 1.383 243 H HN 0.426 nan 8.280 nan 0.000 0.508 244 Q N -0.485 119.147 119.800 -0.280 0.000 2.124 244 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 244 Q C 2.268 178.171 176.000 -0.163 0.000 0.977 244 Q CA 1.444 57.085 55.803 -0.269 0.000 0.850 244 Q CB -0.238 28.411 28.738 -0.148 0.000 0.901 244 Q HN 0.604 nan 8.270 nan 0.000 0.429 245 A N -0.460 122.321 122.820 -0.063 0.000 2.016 245 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 245 A C 0.838 178.409 177.584 -0.022 0.000 1.162 245 A CA 0.768 52.798 52.037 -0.010 0.000 0.662 245 A CB 0.537 19.576 19.000 0.065 0.000 0.812 245 A HN 0.195 nan 8.150 nan 0.000 0.450 246 V N 1.109 120.984 119.914 -0.065 0.000 2.320 246 V HA 0.186 4.306 4.120 -0.000 0.000 0.257 246 V C -1.985 174.033 176.094 -0.127 0.000 0.996 246 V CA -0.710 61.538 62.300 -0.087 0.000 0.928 246 V CB 1.076 32.820 31.823 -0.131 0.000 1.169 246 V HN 0.296 nan 8.190 nan 0.000 0.475 247 P HA -0.073 nan 4.420 nan 0.000 0.226 247 P C 0.907 178.173 177.300 -0.057 0.000 1.153 247 P CA 0.932 63.930 63.100 -0.171 0.000 0.777 247 P CB 0.658 32.255 31.700 -0.172 0.000 0.794 248 E N 0.285 120.467 120.200 -0.031 0.000 2.358 248 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 248 E C 1.126 177.746 176.600 0.034 0.000 1.010 248 E CA 0.148 56.553 56.400 0.009 0.000 0.856 248 E CB -0.654 29.053 29.700 0.013 0.000 0.795 248 E HN 0.243 nan 8.360 nan 0.000 0.504 249 A N 1.456 124.283 122.820 0.011 0.000 2.462 249 A HA 0.066 4.385 4.320 -0.000 0.000 0.243 249 A C -0.206 177.415 177.584 0.061 0.000 1.076 249 A CA -0.495 51.551 52.037 0.014 0.000 0.773 249 A CB 0.250 19.192 19.000 -0.097 0.000 1.010 249 A HN -0.057 nan 8.150 nan 0.000 0.493 250 D N 0.073 120.503 120.400 0.049 0.000 2.443 250 D HA 0.279 4.919 4.640 -0.000 0.000 0.239 250 D C -0.874 175.445 176.300 0.032 0.000 1.136 250 D CA 1.273 55.299 54.000 0.044 0.000 0.879 250 D CB 0.442 41.254 40.800 0.020 0.000 1.195 250 D HN 0.436 nan 8.370 nan 0.000 0.443 251 Y N 1.329 121.549 120.300 -0.132 0.000 2.373 251 Y HA 0.412 4.962 4.550 -0.000 0.000 0.336 251 Y C -1.435 174.351 175.900 -0.190 0.000 0.979 251 Y CA -0.743 57.218 58.100 -0.232 0.000 1.080 251 Y CB 1.279 39.444 38.460 -0.491 0.000 1.190 251 Y HN 0.095 nan 8.280 nan 0.000 0.446 252 V N 6.186 125.676 119.914 -0.706 0.000 2.483 252 V HA 0.372 4.492 4.120 -0.000 0.000 0.297 252 V C -0.906 174.808 176.094 -0.634 0.000 1.027 252 V CA -0.940 61.049 62.300 -0.519 0.000 0.855 252 V CB 1.781 33.447 31.823 -0.262 0.000 0.995 252 V HN 0.725 nan 8.190 nan 0.000 0.424 253 E N 3.317 123.219 120.200 -0.496 0.000 2.134 253 E HA 0.443 4.793 4.350 -0.000 0.000 0.278 253 E C -1.042 175.454 176.600 -0.172 0.000 0.959 253 E CA -0.590 55.628 56.400 -0.303 0.000 0.783 253 E CB 2.391 31.966 29.700 -0.209 0.000 1.095 253 E HN 0.453 nan 8.360 nan 0.000 0.399 254 V N 4.539 124.365 119.914 -0.146 0.000 2.353 254 V HA 0.027 4.147 4.120 -0.000 0.000 0.264 254 V C 0.355 176.368 176.094 -0.135 0.000 1.049 254 V CA -0.555 61.666 62.300 -0.132 0.000 0.896 254 V CB 0.559 32.285 31.823 -0.162 0.000 1.025 254 V HN 0.573 nan 8.190 nan 0.000 0.475 255 E N 3.683 123.836 120.200 -0.078 0.000 2.415 255 E HA 0.230 4.580 4.350 -0.000 0.000 0.260 255 E C 1.326 177.892 176.600 -0.057 0.000 1.016 255 E CA 1.035 57.405 56.400 -0.049 0.000 0.924 255 E CB 0.831 30.524 29.700 -0.012 0.000 0.961 255 E HN 1.017 nan 8.360 nan 0.000 0.459 256 G N 2.323 111.088 108.800 -0.058 0.000 2.179 256 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 256 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 256 G C 0.471 175.296 174.900 -0.125 0.000 0.977 256 G CA 0.185 45.268 45.100 -0.029 0.000 0.641 256 G HN 0.783 nan 8.290 nan 0.000 0.533 257 A N 1.225 123.831 122.820 -0.357 0.000 2.354 257 A HA 0.801 5.121 4.320 -0.000 0.000 0.269 257 A C -0.984 176.467 177.584 -0.222 0.000 1.109 257 A CA -0.638 51.026 52.037 -0.622 0.000 0.800 257 A CB 1.161 19.637 19.000 -0.874 0.000 1.045 257 A HN 0.258 nan 8.150 nan 0.000 0.489 258 P HA 0.146 nan 4.420 nan 0.000 0.302 258 P C 0.332 177.563 177.300 -0.116 0.000 1.307 258 P CA -0.063 63.007 63.100 -0.050 0.000 0.754 258 P CB 0.576 32.300 31.700 0.040 0.000 1.298 259 H N -0.485 118.413 119.070 -0.286 0.000 2.353 259 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 259 H C 1.583 176.635 175.328 -0.461 0.000 1.090 259 H CA 2.222 58.009 56.048 -0.436 0.000 1.327 259 H CB -0.995 28.401 29.762 -0.610 0.000 1.383 259 H HN 0.500 nan 8.280 nan 0.000 0.508 260 G N 0.877 109.290 108.800 -0.645 0.000 3.471 260 G HA2 0.120 4.080 3.960 -0.000 0.000 0.254 260 G HA3 0.120 4.080 3.960 -0.000 0.000 0.254 260 G C 1.253 176.135 174.900 -0.030 0.000 1.199 260 G CA 0.235 45.023 45.100 -0.519 0.000 1.683 260 G HN 0.608 nan 8.290 nan 0.000 0.625 261 L N -2.308 118.838 121.223 -0.128 0.000 2.478 261 L HA 0.286 4.625 4.340 -0.000 0.000 0.223 261 L C 2.011 178.863 176.870 -0.030 0.000 1.140 261 L CA 0.315 55.153 54.840 -0.003 0.000 0.842 261 L CB -0.228 41.784 42.059 -0.079 0.000 0.953 261 L HN 0.159 nan 8.230 nan 0.000 0.452 262 L N -0.974 120.111 121.223 -0.230 0.000 2.127 262 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 262 L C 2.526 179.403 176.870 0.012 0.000 1.089 262 L CA 1.737 56.452 54.840 -0.208 0.000 0.757 262 L CB -0.638 41.104 42.059 -0.528 0.000 0.899 262 L HN 0.599 nan 8.230 nan 0.000 0.434 263 W N 1.059 122.311 121.300 -0.081 0.000 2.633 263 W HA -0.133 4.527 4.660 -0.000 0.000 0.295 263 W C 2.678 179.189 176.519 -0.014 0.000 1.133 263 W CA 1.686 59.014 57.345 -0.028 0.000 1.490 263 W CB -0.143 29.324 29.460 0.011 0.000 1.127 263 W HN 0.259 nan 8.180 nan 0.000 0.538 264 T N -1.948 112.773 114.554 0.279 0.000 2.867 264 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 264 T C 0.502 175.146 174.700 -0.094 0.000 1.057 264 T CA 1.331 63.519 62.100 0.147 0.000 1.136 264 T CB -0.571 68.492 68.868 0.325 0.000 0.874 264 T HN 0.123 nan 8.240 nan 0.000 0.466 265 H N 0.018 119.068 119.070 -0.033 0.000 2.587 265 H HA 0.758 5.314 4.556 -0.000 0.000 0.245 265 H C 1.532 176.813 175.328 -0.078 0.000 1.238 265 H CA -0.230 55.785 56.048 -0.056 0.000 0.963 265 H CB 0.079 29.819 29.762 -0.038 0.000 1.904 265 H HN 0.380 nan 8.280 nan 0.000 0.584 266 A N 0.147 122.925 122.820 -0.070 0.000 1.948 266 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 266 A C 1.794 179.344 177.584 -0.058 0.000 1.177 266 A CA 2.085 54.069 52.037 -0.089 0.000 0.636 266 A CB -0.074 18.804 19.000 -0.204 0.000 0.815 266 A HN 0.363 nan 8.150 nan 0.000 0.449 267 D N -0.414 119.941 120.400 -0.075 0.000 2.097 267 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 267 D C 1.946 178.238 176.300 -0.013 0.000 0.989 267 D CA 1.654 55.623 54.000 -0.050 0.000 0.827 267 D CB -0.361 40.400 40.800 -0.065 0.000 0.966 267 D HN 0.552 nan 8.370 nan 0.000 0.456 268 E N 0.047 120.254 120.200 0.012 0.000 2.072 268 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 268 E C 2.306 178.915 176.600 0.015 0.000 0.985 268 E CA 0.277 56.691 56.400 0.024 0.000 0.801 268 E CB -0.187 29.549 29.700 0.059 0.000 0.750 268 E HN 0.062 nan 8.360 nan 0.000 0.452 269 V N 1.737 121.664 119.914 0.022 0.000 2.295 269 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 269 V C 1.746 177.860 176.094 0.033 0.000 1.049 269 V CA 1.825 64.139 62.300 0.025 0.000 1.024 269 V CB -0.549 31.294 31.823 0.032 0.000 0.648 269 V HN 0.288 nan 8.190 nan 0.000 0.447 270 N N 0.544 119.259 118.700 0.026 0.000 2.166 270 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 270 N C 1.870 177.398 175.510 0.030 0.000 1.019 270 N CA 1.688 54.755 53.050 0.028 0.000 0.856 270 N CB -0.530 37.963 38.487 0.011 0.000 0.993 270 N HN 0.501 nan 8.380 nan 0.000 0.426 271 A N 0.867 123.700 122.820 0.021 0.000 1.898 271 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 271 A C 2.360 179.965 177.584 0.035 0.000 1.181 271 A CA 1.882 53.934 52.037 0.024 0.000 0.620 271 A CB -0.828 18.179 19.000 0.013 0.000 0.819 271 A HN 0.310 nan 8.150 nan 0.000 0.442 272 A N -0.263 122.573 122.820 0.027 0.000 1.902 272 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 272 A C 2.169 179.799 177.584 0.077 0.000 1.181 272 A CA 1.483 53.538 52.037 0.029 0.000 0.623 272 A CB -0.604 18.387 19.000 -0.016 0.000 0.818 272 A HN 0.465 nan 8.150 nan 0.000 0.443 273 L N -0.731 120.537 121.223 0.074 0.000 2.093 273 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 273 L C 2.625 179.559 176.870 0.106 0.000 1.085 273 L CA 1.824 56.730 54.840 0.109 0.000 0.755 273 L CB -0.396 41.699 42.059 0.059 0.000 0.904 273 L HN 0.478 nan 8.230 nan 0.000 0.435 274 K N -0.183 120.263 120.400 0.078 0.000 2.026 274 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 274 K C 2.042 178.697 176.600 0.093 0.000 1.048 274 K CA 1.924 58.259 56.287 0.080 0.000 0.929 274 K CB -0.070 32.470 32.500 0.067 0.000 0.713 274 K HN 0.158 nan 8.250 nan 0.000 0.439 275 T N 0.859 115.472 114.554 0.098 0.000 2.684 275 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 275 T C 1.412 176.197 174.700 0.141 0.000 1.036 275 T CA 1.552 63.714 62.100 0.103 0.000 1.148 275 T CB -0.391 68.534 68.868 0.095 0.000 0.863 275 T HN 0.287 nan 8.240 nan 0.000 0.436 276 F N 1.627 121.581 119.950 0.007 0.000 2.146 276 F HA 0.043 4.570 4.527 -0.000 0.000 0.298 276 F C 1.914 177.716 175.800 0.003 0.000 1.096 276 F CA 0.959 58.961 58.000 0.004 0.000 1.275 276 F CB -0.435 38.561 39.000 -0.007 0.000 1.008 276 F HN 0.027 nan 8.300 nan 0.000 0.480 277 L N -0.124 121.040 121.223 -0.099 0.000 2.291 277 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 277 L C 2.551 179.396 176.870 -0.042 0.000 1.120 277 L CA 1.233 55.951 54.840 -0.203 0.000 0.799 277 L CB -1.650 40.268 42.059 -0.234 0.000 0.925 277 L HN 0.284 nan 8.230 nan 0.000 0.446 278 A N -0.251 122.578 122.820 0.015 0.000 2.119 278 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 278 A C 1.427 179.005 177.584 -0.010 0.000 1.153 278 A CA 0.496 52.556 52.037 0.039 0.000 0.692 278 A CB -0.117 18.914 19.000 0.051 0.000 0.799 278 A HN 0.272 nan 8.150 nan 0.000 0.458 279 K N 0.000 120.362 120.400 -0.063 0.000 2.780 279 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 279 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 279 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 279 K HN 0.000 nan 8.250 nan 0.000 0.543